Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070509

Structure

InChI Key HLKZFXXWGVPYAY-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
InChI
InChI=1S/C12H10F13NO4S/c1-3-6(27)30-5-4-26(2)31(28,29)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3H,1,4-5H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10F13N1O4S1
Molecular Weight 511.01
AlogP 3.67
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 63.68
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 67584-57-0
NORMAN SUSDAT
PubChem 105449
ChemSpider 95100.0