23217054
  -OEChem-04262417122D

 87 87  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   10.7400    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   11.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   11.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    9.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   11.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    9.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010   12.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    9.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   13.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   12.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    9.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2400    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
    5.7331    1.1200    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
    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
    5.0791   10.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   11.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   11.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   12.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    9.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    9.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   10.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   10.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   12.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565   12.1323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   11.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   10.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   10.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   10.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   12.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437   12.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   12.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   13.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    8.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087    8.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531   13.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   14.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   13.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   13.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   12.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   11.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    8.3880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    9.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    9.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    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
    5.1962    0.8100    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
    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 31  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 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7 11  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 12  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 13  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 14  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 15  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 16  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 20  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 21  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 22  1  0  0  0  0
 17 57  1  0  0  0  0
 18 23  2  0  0  0  0
 18 58  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 24  2  0  0  0  0
 22 68  1  0  0  0  0
 23 24  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 26 28  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 27 29  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 30  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 36  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  2  0  0  0  0
 35 86  1  0  0  0  0
 36 87  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23217054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl(tributyl)phosphonium;2-hexylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
2-hexylbenzenesulfonate;tributyl-(phenylmethyl)phosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl(tributyl)phosphanium;2-hexylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
benzyl(tributyl)phosphanium;2-hexylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexylbenzenesulfonate;tributyl-(phenylmethyl)phosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl(tributyl)phosphonium;2-hexylbesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34P.C12H18O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-2-3-4-5-8-11-9-6-7-10-12(11)16(13,14)15/h10-14H,4-9,15-18H2,1-3H3;6-7,9-10H,2-5,8H2,1H3,(H,13,14,15)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXKVYIKEMZVNBW-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
534.32965366

> <PUBCHEM_MOLECULAR_FORMULA>
C31H51O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
534.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=CC=CC=C1S(=O)(=O)[O-].CCCC[P+](CCCC)(CCCC)CC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.32965366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
13  17  8
13  18  8
17  22  8
18  23  8
22  24  8
23  24  8
29  31  8
29  32  8
31  34  8
32  35  8
34  36  8
35  36  8

$$$$