Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071903

Structure

InChI Key SGKAKWJMQQSXDU-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)CC(=O)OCC)C
InChI
InChI=1S/C13H12F15NO4S/c1-3-29(5-6(30)33-4-2)34(31,32)13(27,28)11(22,23)9(18,19)7(14,15)8(16,17)10(20,21)12(24,25)26/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12F15N1O4S1
Molecular Weight 563.02
AlogP 4.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 63.68
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 68957-54-0
NORMAN SUSDAT
PubChem 111905
ChemSpider 100339.0