Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070376

Structure

InChI Key XGSOKOQKZXARCB-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)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/C17H12F21NO4S/c1-3-7(40)43-5-4-39(2)44(41,42)6-8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)38/h3H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12F21N1O4S1
Molecular Weight 725.02
AlogP 6.26
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 15.0
Polar Surface Area 63.68
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 66008-68-2
NORMAN SUSDAT
PubChem 105237
ChemSpider 94931.0