Marvin  04211116042D          

  7  6  0  0  0  0            999 V2000
   -1.8562   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -0.0884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -0.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <ID>
CHEBI:1157

> <NAME>
isethionic acid

> <DEFINITION>
An alkanesulfonic acid in which the sulfo group is directly linked to a  2-hydroxyethyl group.

> <STAR>
3

> <SYNONYM>
beta-hydroxyethanesulfonic acid; 2-hydroxyethylsulfonic acid; 2-Hydroxyethanesulfonic acid; 2-Hydroxyethane-1-sulfonic acid

> <IUPAC_NAME>
2-hydroxyethanesulfonic acid

> <FORMULA>
C2H6O4S

> <MASS>
126.13200

> <MONOISOTOPIC_MASS>
125.99868

> <CHARGE>
0

> <SMILES>
OCCS(O)(=O)=O

> <INCHI>
InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

> <INCHIKEY>
SUMDYPCJJOFFON-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
107-36-8

> <REAXYS_REGISTRY_NUMBER>
1751214

> <CHEMIDPLUS>
107-36-8

> <KEGG_COMPOUND_ACCESSION>
C05123

> <METACYC_ACCESSION>
CPD-3745

> <WIKIPEDIA_ACCESSION>
Isethionic_acid

$$$$