Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071303

Structure

InChI Key IGHHYZVIDWXKMF-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCOC(=O)C=C
InChI
InChI=1S/C13H14F11NO4S/c1-3-8(26)29-7-5-4-6-25(2)30(27,28)13(23,24)11(18,19)9(14,15)10(16,17)12(20,21)22/h3H,1,4-7H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H14F11N1O4S1
Molecular Weight 489.05
AlogP 3.82
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 63.68
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 68227-99-6
NORMAN SUSDAT
PubChem 109857
ChemSpider 98697.0