Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071301

Structure

InChI Key XOBAFFLCNWEIRZ-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)C)CCCOC(=O)C=C
InChI
InChI=1S/C15H14F15NO4S/c1-3-8(32)35-7-5-4-6-31(2)36(33,34)15(29,30)13(24,25)11(20,21)9(16,17)10(18,19)12(22,23)14(26,27)28/h3H,1,4-7H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14F15N1O4S1
Molecular Weight 589.04
AlogP 5.09
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 63.68
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 68227-97-4
NORMAN SUSDAT
PubChem 109855
ChemSpider 98695.0