Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40167742

Structure

InChI Key PSDMTXMSQAGPPB-UHFFFAOYSA-N
Smiles O=S(=O)(C1=CC=C(F)C=C1)C2=CC=C(C=C2)C
InChI
InChI=1/C13H11FO2S/c1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13/h2-9H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11FO2S
Molecular Weight 250.05
AlogP 2.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 1643-97-6
NORMAN SUSDAT
PubChem 74237