Marvin  05011210422D          

 10 10  0  0  0  0            999 V2000
   -0.7366   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    0.4420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <ID>
CHEBI:64455

> <NAME>
benzenesulfonic acid

> <DEFINITION>
The simplest member of the class of a benzenesulfonic acids that consists of a benzene carrying a single sulfo group.

> <STAR>
3

> <SYNONYM>
Phenylsulfonic acid; Besylic acid; Benzenesulphonic acid; Benzenemonosulfonic acid; Benzene sulphonic acid

> <FORMULA>
C6H6O3S

> <MASS>
158.17500

> <MONOISOTOPIC_MASS>
158.00377

> <CHARGE>
0

> <SMILES>
OS(=O)(=O)c1ccccc1

> <INCHI>
InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

> <INCHIKEY>
SRSXLGNVWSONIS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
742513

> <CAS_REGISTRY_NUMBER>
98-11-3

> <REAXYS_REGISTRY_NUMBER>
742513

> <CHEMIDPLUS>
98-11-3

> <WIKIPEDIA_ACCESSION>
Benzenesulfonic acid

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