Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071664

Structure

InChI Key UYIBZOUSVFOPJK-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)CO
InChI
InChI=1S/C9H8F13NO3S/c1-23(2-3-24)27(25,26)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h24H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8F13N1O3S1
Molecular Weight 457.0
AlogP 2.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 57.61
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 68555-75-9
NORMAN SUSDAT
PubChem 110556
ChemSpider 99231.0