Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071407

Structure

InChI Key WIUXGCKDKOYUAL-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)F)CCCC)CO
InChI
InChI=1S/C13H14F15NO3S/c1-2-3-4-29(5-6-30)33(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h30H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14F15N1O3S1
Molecular Weight 549.05
AlogP 4.74
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 57.61
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 68310-02-1
NORMAN SUSDAT
PubChem 110017
ChemSpider 98816.0