Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40571648

Structure

InChI Key XAZKWGLYRRMFFE-UHFFFAOYSA-N
Smiles OC(=O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C11H9F13O2S/c12-6(13,2-4-27-3-1-5(25)26)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9F13O2S1
Molecular Weight 452.01
AlogP 5.32
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 37.3
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 149339-57-1
NORMAN SUSDAT
PubChem 15333596
ChemSpider 28688928.0