Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067460

Structure

InChI Key FCZRXPGPBHXENV-UHFFFAOYSA-N
Smiles Cc1ccccc1S(=O)(=O)c1cccc(C)c1C
InChI
InChI=1S/C15H16O2S/c1-11-8-6-10-15(13(11)3)18(16,17)14-9-5-4-7-12(14)2/h4-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16O2S1
Molecular Weight 260.09
AlogP 3.44
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 29349-67-5
NORMAN SUSDAT
PubChem 169028
ChemSpider 147833.0