19803309
  -OEChem-04242408392D

 48 47  0     0  0  0  0  0  0999 V2000
    3.1350    3.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0230    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1350    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    8.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.7550    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
    3.1350    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
    2.2690    1.1200    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
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    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
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    8.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    7.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    7.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    9.2875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    8.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    7.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    7.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    8.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    9.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   10.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   10.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    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
    1.9399    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.9300    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 14  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 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
19803309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAJAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAwAAAAADACIWAAyAYAAACKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropenylbenzenesulfonate;triethyl(methyl)phosphonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-methylethenyl)benzenesulfonate;triethyl(methyl)phosphonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-prop-1-en-2-ylbenzenesulfonate;triethyl(methyl)phosphanium

> <PUBCHEM_IUPAC_NAME>
2-prop-1-en-2-ylbenzenesulfonate;triethyl(methyl)phosphanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-prop-1-en-2-ylbenzenesulfonate;triethyl(methyl)phosphanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropenylbesylate;triethyl(methyl)phosphonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O3S.C7H18P/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;1-5-8(4,6-2)7-3/h3-6H,1H2,2H3,(H,10,11,12);5-7H2,1-4H3/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
PDHGRPNJCYMFFM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
330.14185289

> <PUBCHEM_MOLECULAR_FORMULA>
C16H27O3PS

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

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

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

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.14185289

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
13  16  8
14  17  8
16  18  8
17  19  8
18  19  8

$$$$