Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BSP7WNI0XX
EPA CompTox DTXSID3023974

Structure

InChI Key LMCOQDVJBWVNNI-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7Cl1O2S1
Molecular Weight 189.99
AlogP 1.74
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 98-57-7
NORMAN SUSDAT
FDA SRS BSP7WNI0XX
PubChem 7395
ChemSpider 3005.0