Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071080

Structure

InChI Key BEYGZFVOTUDDJK-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)COC(=O)C=C
InChI
InChI=1S/C13H10F15NO4S/c1-3-6(30)33-5-4-29(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/h3H,1,4-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10F15N1O4S1
Molecular Weight 561.01
AlogP 4.31
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 68084-62-8
NORMAN SUSDAT
PubChem 106569
ChemSpider 95929.0