Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067033

Structure

InChI Key ALIDKXPAUJUDJU-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC=C)C
InChI
InChI=1S/C13H10F17NO2S/c1-3-5-31(4-2)34(32,33)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h3H,1,4-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10F17N1O2S1
Molecular Weight 567.02
AlogP 5.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 37.38
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 24924-36-5
NORMAN SUSDAT
PubChem 90656
ChemSpider 81851.0