Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40797028

Structure

InChI Key XCBBWRDLYSFQAA-UHFFFAOYSA-N
Smiles FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NCCOC(=O)C=C
InChI
InChI=1S/C13H8F17NO4S/c1-2-5(32)35-4-3-31-36(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2,31H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H8F17N1O4S1
Molecular Weight 596.99
AlogP 4.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 72.47
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 60194-47-0
NORMAN SUSDAT
PubChem 71374235
ChemSpider 35800374.0