70593889
  -OEChem-05052401332D

 27 27  0     1  0  0  0  0  0999 V2000
    6.3301    1.2500    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 O   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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    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
    6.3301   -1.7500    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
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2500    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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  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
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70593889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAADACAWAAyAYAAAAKAAiBCAGBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methylbut-2-enyl)benzenesulfinate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methylbut-2-enyl)benzenesulfinate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methylbut-2-enyl)benzenesulfinate

> <PUBCHEM_IUPAC_NAME>
2-(3-methylbut-2-enyl)benzenesulfinate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methylbut-2-enyl)benzenesulfinate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-methylbut-2-enyl)benzenesulfinate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2S/c1-9(2)7-8-10-5-3-4-6-11(10)14(12)13/h3-7H,8H2,1-2H3,(H,12,13)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KFRGSNHIGNQMAP-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
209.06362583

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13O2S-

> <PUBCHEM_MOLECULAR_WEIGHT>
209.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=CC=CC=C1S(=O)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=CC=CC=C1S(=O)[O-])C

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.06362583

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  12  8
5  7  8
5  9  8
7  10  8
9  11  8

$$$$