22098013
  -OEChem-05112422242D

 86 85  0     0  0  0  0  0  0999 V2000
    6.5991    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.6210    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    6.5991    4.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5991    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   11.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    9.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   13.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   10.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1569    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
    3.1350    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
    2.2690    2.1200    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
    1.4030    2.6200    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
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.1200    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
    6.5991    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   11.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   11.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    9.3565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   10.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   10.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   10.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   11.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   11.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   12.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    9.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    8.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   11.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    9.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   13.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   12.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    7.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    8.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   10.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   10.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   11.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   11.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   10.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   13.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   14.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   14.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.8469    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
    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
    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
    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
    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
    5.1962    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    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 28  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 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 14  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 15  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 16  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 17  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 18  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 19  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 20  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 21  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 25  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 26  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 27  1  0  0  0  0
 25 76  1  0  0  0  0
 25 77  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 31  2  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 32  1  0  0  0  0
 30 83  1  0  0  0  0
 31 33  1  0  0  0  0
 31 84  1  0  0  0  0
 32 33  2  0  0  0  0
 32 85  1  0  0  0  0
 33 86  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22098013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexylbenzenesulfonate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-hexylbenzenesulfonate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_NAME>
2-hexylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexylbenzenesulfonate;tetrabutylphosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexylbesylate;tetrabutylphosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H36P.C12H18O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15/h5-16H2,1-4H3;6-7,9-10H,2-5,8H2,1H3,(H,13,14,15)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHTQTFPMOHHUNM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
500.34530372

> <PUBCHEM_MOLECULAR_FORMULA>
C28H53O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
500.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.34530372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
26  28  8
26  30  8
28  31  8
30  32  8
31  33  8
32  33  8

$$$$