70497423
  -OEChem-05132416192D

 63 63  0     1  0  0  0  0  0999 V2000
    8.9282    6.9400    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    7.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -8.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    8.0600    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
  2 63  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  END
> <PUBCHEM_COMPOUND_CID>
70497423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hexadecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hexadecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hexadecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
4-hexadecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hexadecylbenzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-cetylbenzenesulfinic acid

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
GKWLICHFSURDEC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
9.2

> <PUBCHEM_EXACT_MASS>
366.25925162

> <PUBCHEM_MOLECULAR_FORMULA>
C22H38O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.6

> <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>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.25925162

> <PUBCHEM_TOTAL_CHARGE>
0

> <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

$$$$