Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6072130

Structure

InChI Key TUJNVZMPIUFYFR-UHFFFAOYSA-N
Smiles NNc1ccc(cc1)S(=O)(=O)c1ccccc1
InChI
InChI=1S/C12H12N2O2S/c13-14-10-6-8-12(9-7-10)17(15,16)11-4-2-1-3-5-11/h1-9,14H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N2O2S1
Molecular Weight 248.06
AlogP 1.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 72.19
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 70714-83-9
NORMAN SUSDAT
PubChem 116834
ChemSpider 104434.0