Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10881125

Structure

InChI Key ZGKQZNCLVBOAST-UHFFFAOYSA-N
Smiles CN[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/C9H4F17NO2S/c1-27-30(28,29)9(25,26)6(17,18)5(15,16)4(13,14)3(11,12)2(10,7(19,20)21)8(22,23)24/h27H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H4F17N1O2S1
Molecular Weight 512.97
AlogP 4.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.17
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 93894-71-4
NORMAN SUSDAT
PubChem 44147267
ChemSpider 31149924.0