22672487
  -OEChem-04262423342D

 80 79  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    8.8890    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    9.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    9.7550    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
    8.3312    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.6210    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    9.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666    9.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1316    7.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1360   10.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   11.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.9310    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
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    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
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    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
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   13.1982    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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 26  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 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 13  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
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 10 42  1  0  0  0  0
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 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 17  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 18  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 19  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 20  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 21  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 22  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 23  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 24  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 25  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 27  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 74  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
 29 31  1  0  0  0  0
 29 78  1  0  0  0  0
 30 31  2  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22672487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-dodecylbenzenesulfonate;tetraethylphosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-dodecylbenzenesulfonate;tetraethylphosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-dodecylbenzenesulfonate;tetraethylphosphanium

> <PUBCHEM_IUPAC_NAME>
2-dodecylbenzenesulfonate;tetraethylphosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dodecylbenzenesulfonate;tetraethylphosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-laurylbesylate;tetraethylphosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30O3S.C8H20P/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(6-2,7-3)8-4/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);5-8H2,1-4H3/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GJBBDBJBWGPJIH-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
472.31400359

> <PUBCHEM_MOLECULAR_FORMULA>
C26H49O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

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

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

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.31400359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8

$$$$