Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6071665

Structure

InChI Key UIZUTEDYGNRNSW-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)C)CO
InChI
InChI=1S/C10H8F15NO3S/c1-26(2-3-27)30(28,29)10(24,25)8(19,20)6(15,16)4(11,12)5(13,14)7(17,18)9(21,22)23/h27H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8F15N1O3S1
Molecular Weight 507.0
AlogP 3.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 57.61
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 68555-76-0
NORMAN SUSDAT
PubChem 110557
ChemSpider 99232.0