Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XL2F3S2G7J
EPA CompTox DTXSID4064713

Structure

InChI Key QFNLRDMGDKMXBO-UHFFFAOYSA-N
Smiles CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C8H10ClNO2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Cl1N1O2S1
Molecular Weight 219.01
AlogP 1.59
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 37.38
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7463-22-1
NORMAN SUSDAT
FDA SRS XL2F3S2G7J
PubChem 81967
ChemSpider 73972.0