Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070875

Structure

InChI Key KKCCHFWHAXJXIQ-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)F)C)CCCOC(=O)C(=C)C
InChI
InChI=1S/C15H16F13NO4S/c1-8(2)9(30)33-7-5-4-6-29(3)34(31,32)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h1,4-7H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16F13N1O4S1
Molecular Weight 553.06
AlogP 4.84
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 63.68
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 67939-61-1
NORMAN SUSDAT
PubChem 106182
ChemSpider 95638.0