70543342
  -OEChem-05102408142D

 55 55  0     0  0  0  0  0  0999 V2000
   13.2583    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2583    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    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
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70543342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACEWACyAYAAAAqAAiBCAHBCAAAgCBAIiBgAAIgIICKgERCAIAAggAAIiAcAgMAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-dodecyl-2-vinylsulfonyl-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-dodecyl-2-ethenylsulfonylbenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-dodecyl-2-ethenylsulfonylbenzene

> <PUBCHEM_IUPAC_NAME>
1-dodecyl-2-ethenylsulfonylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-dodecyl-2-ethenylsulfonyl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-lauryl-2-vinylsulfonyl-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O2S/c1-3-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18-20(19)23(21,22)4-2/h4,14-15,17-18H,2-3,5-13,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFWCTSHRCWFMBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
336.21230143

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
336.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
42.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.21230143

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8

$$$$