Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40881118

Structure

InChI Key LIDOVKZSCIIYGP-UHFFFAOYSA-N
Smiles N[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8H2F17NO2S/c9-1(6(18,19)20,7(21,22)23)2(10,11)3(12,13)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H2,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H2F17N1O2S1
Molecular Weight 498.95
AlogP 4.24
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 60.16
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 93894-56-5
NORMAN SUSDAT
PubChem 44145266
ChemSpider 57490725.0