Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5HD5WYV4DA
EPA CompTox DTXSID6063278

Structure

InChI Key XWEBTVZIZWEJOO-UHFFFAOYSA-N
Smiles ClC(=O)c1cccc(c1)S(=O)(=O)Cl
InChI
InChI=1S/C7H4Cl2O3S/c8-7(10)5-2-1-3-6(4-5)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 4052-92-0
NORMAN SUSDAT
FDA SRS 5HD5WYV4DA
PubChem 77671
ChemSpider 70072.0