Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50188029

Structure

InChI Key XYQNMGJZDSSVRP-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCO)CO
InChI
InChI=1S/C8H10F9NO4S/c9-5(10,7(13,14)15)6(11,12)8(16,17)23(21,22)18(1-3-19)2-4-20/h19-20H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10F9N1O4S1
Molecular Weight 387.02
AlogP 1.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 77.84
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 34455-00-0
NORMAN SUSDAT
PubChem 118689
ChemSpider 106066.0