Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070510

Structure

InChI Key BEIWUHUHJDEMQO-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C
InChI
InChI=1S/C11H12F9NO4S/c1-6(2)7(22)25-5-4-21(3)26(23,24)11(19,20)9(14,15)8(12,13)10(16,17)18/h1,4-5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12F9N1O4S1
Molecular Weight 425.03
AlogP 2.79
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 63.68
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 67584-59-2
NORMAN SUSDAT
PubChem 105452
ChemSpider 95103.0