Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071295

Structure

InChI Key PYHMYLMGXGHSBK-UHFFFAOYSA-N
Smiles Nc1c(cccc1)S(=O)(=O)Oc1c(Cl)cccc1
InChI
InChI=1S/C12H10ClNO3S/c13-9-5-1-3-7-11(9)17-18(15,16)12-8-4-2-6-10(12)14/h1-8H,14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10Cl1N1O3S1
Molecular Weight 283.01
AlogP 2.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 69.39
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 68227-70-3
NORMAN SUSDAT
PubChem 109845
ChemSpider 95068.0