70497422
  -OEChem-04262414362D

 62 62  0     1  0  0  0  0  0999 V2000
    8.9282    7.2500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    7.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    7.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -7.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  2  0  0  0  0
 22 60  1  0  0  0  0
 23 25  2  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70497422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hexadecylbenzenesulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hexadecylbenzenesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hexadecylbenzenesulfinate

> <PUBCHEM_IUPAC_NAME>
4-hexadecylbenzenesulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hexadecylbenzenesulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-cetylbenzenesulfinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)25(23)24/h17-20H,2-16H2,1H3,(H,23,24)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GKWLICHFSURDEC-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
365.25142659

> <PUBCHEM_MOLECULAR_FORMULA>
C22H37O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
365.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCC1=CC=C(C=C1)S(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.25142659

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$