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

Structure

InChI Key ZIUMOXWDLICQQC-UHFFFAOYSA-N
Smiles FC(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)S(=O)(NCC)=O
InChI
InChI=1S/C8H6F13NO2S/c1-2-22-25(23,24)8(20,21)6(15,16)4(11,12)3(9,10)5(13,14)7(17,18)19/h22H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6F13N1O2S1
Molecular Weight 426.99
AlogP 3.62
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.17
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 87988-56-5
NORMAN SUSDAT
PubChem 14661393