Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070500

Structure

InChI Key OEYYQKXFSDVKJI-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=C
InChI
InChI=1S/C9H6F13NO2S/c1-2-3-23-26(24,25)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h2,23H,1,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6F13N1O2S1
Molecular Weight 438.99
AlogP 3.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 46.17
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 67584-48-9
NORMAN SUSDAT
PubChem 105437
ChemSpider 95088.0