Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071294

Structure

InChI Key DELFPZLNAZAZRE-UHFFFAOYSA-N
Smiles Nc1c(cccc1)S(=O)(=O)Oc1ccccc1
InChI
InChI=1S/C12H11NO3S/c13-11-8-4-5-9-12(11)17(14,15)16-10-6-2-1-3-7-10/h1-9H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11N1O3S1
Molecular Weight 249.05
AlogP 2.04
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 69.39
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 68227-69-0
NORMAN SUSDAT
PubChem 109844
ChemSpider 70346.0