276619
  -OEChem-05231303472D

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    3.0000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5422    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9407    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1181    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8067    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8162    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5762    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6200   -7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 43  1  0  0  0  0
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 16 47  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
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 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
276619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACEWACyAYAAAAKAAiBCAHBGAAAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-dodecylsulfanylsulfonyl-4-methyl-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-(dodecylthio)sulfonyl-4-methylbenzene

> <PUBCHEM_IUPAC_NAME>
1-dodecylsulfanylsulfonyl-4-methylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-dodecylsulfanylsulfonyl-4-methyl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(laurylthio)sulfonyl-4-methyl-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O2S2/c1-3-4-5-6-7-8-9-10-11-12-17-22-23(20,21)19-15-13-18(2)14-16-19/h13-16H,3-12,17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLODWPRNQMBLQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
356.184372

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
356.58618

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.184372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8

$$$$