Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070514

Structure

InChI Key FUWUVCJRFPBKEF-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC)C
InChI
InChI=1S/C10H12F9NO4S/c1-3-20(5-6(21)24-4-2)25(22,23)10(18,19)8(13,14)7(11,12)9(15,16)17/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12F9N1O4S1
Molecular Weight 413.03
AlogP 2.63
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 63.68
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 67584-63-8
NORMAN SUSDAT
PubChem 105457
ChemSpider 95108.0