Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070870

Structure

InChI Key VOQYRTHXEXILMW-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)CCOC(=O)C(=C)C)C
InChI
InChI=1S/C15H14F15NO4S/c1-4-31(5-6-35-8(32)7(2)3)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/h2,4-6H2,1,3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14F15N1O4S1
Molecular Weight 589.04
AlogP 5.09
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 63.68
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 67939-36-0
NORMAN SUSDAT
PubChem 106175
ChemSpider 95635.0