Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10881120

Structure

InChI Key GWYDYLUBKYFIHN-UHFFFAOYSA-N
Smiles CN(CCO)[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/C11H8F17NO3S/c1-29(2-3-30)33(31,32)11(27,28)8(19,20)7(17,18)6(15,16)5(13,14)4(12,9(21,22)23)10(24,25)26/h30H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8F17N1O3S1
Molecular Weight 557.0
AlogP 4.21
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 57.61
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 93894-65-6
NORMAN SUSDAT
PubChem 44150469
ChemSpider 34997612.0