Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070512

Structure

InChI Key MVZJFKDUUZOQFM-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)F)C)COC(=O)C(=C)C
InChI
InChI=1S/C13H12F13NO4S/c1-6(2)7(28)31-5-4-27(3)32(29,30)13(25,26)11(20,21)9(16,17)8(14,15)10(18,19)12(22,23)24/h1,4-5H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12F13N1O4S1
Molecular Weight 525.03
AlogP 4.06
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 63.68
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 67584-61-6
NORMAN SUSDAT
PubChem 105454
ChemSpider 95105.0