Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70180247

Structure

InChI Key KZCDMIJHGSSDFO-UHFFFAOYSA-N
Smiles Cc1ccccc1S(=O)(=O)c1c(C)cccc1
InChI
InChI=1S/C14H14O2S/c1-11-7-3-5-9-13(11)17(15,16)14-10-6-4-8-12(14)2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O2S1
Molecular Weight 246.07
AlogP 3.14
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 25551-17-1
NORMAN SUSDAT
PubChem 601881
ChemSpider 523224.0