Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3LXH4T872G
EPA CompTox DTXSID10226153

Structure

InChI Key JYJUMAFOXPQPAU-UHFFFAOYSA-N
Smiles ClC(=O)c1ccc(cc1)S(=O)(=O)Cl
InChI
InChI=1S/C7H4Cl2O3S/c8-7(10)5-1-3-6(4-2-5)13(9,11)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2O3S1
Molecular Weight 237.93
AlogP 1.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 51.21
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7516-60-1
NORMAN SUSDAT
FDA SRS 3LXH4T872G
PubChem 82024
ChemSpider 74028.0