70181148
  -OEChem-05082408092D

 34 35  0     1  0  0  0  0  0999 V2000
    3.4030   -0.5000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    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 11  1  0  0  0  0
  2 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70181148

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAQACAAADACAWAAyAYAAAIKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAUAACAAAQAACgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2,4-dimethylphenyl)methyl]benzenesulfinic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2,4-dimethylphenyl)methyl]benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2,4-dimethylphenyl)methyl]benzenesulfinic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2,4-dimethylphenyl)methyl]benzenesulfinic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2,4-dimethylphenyl)methyl]benzenesulfinic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dimethylbenzyl)benzenesulfinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O2S/c1-11-7-8-13(12(2)9-11)10-14-5-3-4-6-15(14)18(16)17/h3-9H,10H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BUDBVEBBFOKQPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
260.08710092

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
260.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)CC2=CC=CC=C2S(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)CC2=CC=CC=C2S(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
56.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.08710092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  12  8
11  15  8
13  17  8
15  18  8
17  18  8
5  6  8
5  8  8
6  9  8
7  11  8
7  13  8
8  12  8
9  10  8

$$$$