Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1070511

Structure

InChI Key ADSKDYCFRLKFDJ-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)COC(=O)C(=C)C
InChI
InChI=1S/C12H12F11NO4S/c1-6(2)7(25)28-5-4-24(3)29(26,27)12(22,23)10(17,18)8(13,14)9(15,16)11(19,20)21/h1,4-5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12F11N1O4S1
Molecular Weight 475.03
AlogP 3.43
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 63.68
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 67584-60-5
NORMAN SUSDAT
PubChem 105453
ChemSpider 95104.0