Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30880433

Structure

InChI Key TZIPMEZQXPAKPK-UHFFFAOYSA-N
Smiles CN(C)CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C13H17F13N2O2S/c1-28(2)6-3-5-27-31(29,30)7-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h27H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17F13N2O2S1
Molecular Weight 512.08
AlogP 3.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 49.41
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 34455-22-6
NORMAN SUSDAT
PubChem 89927646
ChemSpider 23350873.0