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

Structure

InChI Key YVCGTNUSJFOHIW-UHFFFAOYSA-N
Smiles CN(S(=O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=O)C
InChI
InChI=1S/C10H6F17NO2S/c1-28(2)31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6F17N1O2S1
Molecular Weight 526.98
AlogP 4.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 37.38
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 213181-78-3
NORMAN SUSDAT
PubChem 21418853
ChemSpider 1278.0