Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GR26M32JH6
EPA CompTox DTXSID80185127

Structure

InChI Key MONGUDQJUIVFPI-UHFFFAOYSA-N
Smiles O=S(=O)(C=1C=CC=CC1)C2=CC=C(F)C=C2
InChI
InChI=1/C12H9FO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9FO2S
Molecular Weight 236.03
AlogP 2.66
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 312-31-2
NORMAN SUSDAT
FDA SRS GR26M32JH6
PubChem 67556