Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070501

Structure

InChI Key BWDDXILIAIZLEX-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=C
InChI
InChI=1S/C10H6F15NO2S/c1-2-3-26-29(27,28)10(24,25)8(19,20)6(15,16)4(11,12)5(13,14)7(17,18)9(21,22)23/h2,26H,1,3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6F15N1O2S1
Molecular Weight 488.99
AlogP 4.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 46.17
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 67584-49-0
NORMAN SUSDAT
PubChem 105438
ChemSpider 95089.0