Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9070375

Structure

InChI Key NYDXNYWTPDRONX-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)C(F)(F)C(F)(F)F)C)COC(=O)C=C
InChI
InChI=1S/C19H12F25NO4S/c1-3-7(46)49-5-4-45(2)50(47,48)6-8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)16(36,37)17(38,39)18(40,41)19(42,43)44/h3H,1,4-6H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12F25N1O4S1
Molecular Weight 825.01
AlogP 7.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 63.68
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 66008-67-1
NORMAN SUSDAT
PubChem 105236
ChemSpider 94930.0