21976050
  -OEChem-04262405302D

104103  0     0  0  0  0  0  0999 V2000
   11.7953    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.6210    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
   11.7953    4.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7953    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   11.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    9.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991   13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   14.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   11.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   11.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    9.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   10.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   10.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   10.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   11.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   11.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   11.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741   12.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    9.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    8.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   13.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   12.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    7.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    8.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   10.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6002   10.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732   11.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   11.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   10.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   13.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   14.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 34  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 11  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  8 12  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 13  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 14  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 15  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 16  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 17  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 18  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 19  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 20  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 21  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 20 70  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 76  1  0  0  0  0
 22 77  1  0  0  0  0
 23 25  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 26  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 27  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 28  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 29  1  0  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 28 30  1  0  0  0  0
 28 88  1  0  0  0  0
 28 89  1  0  0  0  0
 29 31  1  0  0  0  0
 29 90  1  0  0  0  0
 29 91  1  0  0  0  0
 30 32  1  0  0  0  0
 30 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 33  1  0  0  0  0
 31 94  1  0  0  0  0
 31 95  1  0  0  0  0
 32 35  1  0  0  0  0
 32 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  2  0  0  0  0
 35 98  1  0  0  0  0
 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 36 38  1  0  0  0  0
 36101  1  0  0  0  0
 37 39  1  0  0  0  0
 37102  1  0  0  0  0
 38 39  2  0  0  0  0
 38103  1  0  0  0  0
 39104  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21976050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8MAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-dodecylbenzenesulfonate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-dodecylbenzenesulfonate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-dodecylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_NAME>
2-dodecylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dodecylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-laurylbesylate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S.C16H36P/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-16H2,1-4H3/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NJMIRMHNYQIHST-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
584.43920410

> <PUBCHEM_MOLECULAR_FORMULA>
C34H65O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
584.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
584.43920410

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
33  34  8
33  36  8
34  37  8
36  38  8
37  39  8
38  39  8

$$$$