59092811
  -OEChem-05122419102D

 26 26  0     0  0  0  0  0  0999 V2000
    3.4030    2.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    3.4050    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  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59092811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQACAAADACAWAAyAYAAAIKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-1-methylprop-1-enyl]benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-but-2-en-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-but-2-en-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-[(E)-but-2-en-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-but-2-en-2-yl]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-1-methylprop-1-enyl]besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b8-3+

> <PUBCHEM_IUPAC_INCHIKEY>
RCHUSFJWMQOCGV-FPYGCLRLSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
212.05071541

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
212.27

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(\C)/C1=CC=C(C=C1)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.05071541

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
5  8  8
5  9  8
6  10  8
6  11  8
8  10  8
9  11  8

$$$$