59873265
  -OEChem-04252401232D

 51 50  0     0  0  0  0  0  0999 V2000
    7.1962    5.5000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.1962    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
59873265

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MCBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKAAiBCAHBCAAAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;1-dodecyl-4-sulfinato-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;1-dodecyl-4-sulfinatobenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;1-dodecyl-4-sulfinatobenzene

> <PUBCHEM_IUPAC_NAME>
sodium;1-dodecyl-4-sulfinatobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;1-dodecyl-4-sulfinato-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;1-lauryl-4-sulfinato-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H29O2S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21(19)20;/h13-16H,2-12H2,1H3;/q-1;+1

> <PUBCHEM_IUPAC_INCHIKEY>
FDRFFKNDAFAYKK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
332.17859562

> <PUBCHEM_MOLECULAR_FORMULA>
C18H29NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
332.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=CC=C(C=C1)[S-](=O)=O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=CC=C(C=C1)[S-](=O)=O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
35.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.17859562

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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_NONSTANDARDBOND>
1  2  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$