Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 93TFV87MP5
EPA CompTox DTXSID90228019

Structure

InChI Key PVJZBZSCGJAWNG-UHFFFAOYSA-N
Smiles Cc1cc(C)c(c(C)c1)S(=O)(=O)Cl
InChI
InChI=1S/C9H11ClO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Cl1O2S1
Molecular Weight 218.02
AlogP 2.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 773-64-8
NORMAN SUSDAT
FDA SRS 93TFV87MP5
PubChem 13046
ChemSpider 12504.0