122164837
  -OEChem-05302104332D

 23 23  0     0  0  0  0  0  0999 V2000
    3.7320    2.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122164837

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABICIAiDSCDACAAAkIAAIiAEGCMgIJjKANRqAMQAkwBEIqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-sulfooxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-sulfooxybenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-sulfooxybenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-sulfooxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-sulfooxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-sulfoxybenzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O6S/c1-13-8(9)6-2-4-7(5-3-6)14-15(10,11)12/h2-5H,1H3,(H,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
IBEAHXYYSZWGED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
232.00415914

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
232.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=C(C=C1)OS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=C(C=C1)OS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
98.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.00415914

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$
