Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30880554

Structure

InChI Key IXKVVULTIBZSFS-UHFFFAOYSA-N
Smiles C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C[S](=O)(=O)N(CCC[N+](CC([O-])=O)(C)C)C
InChI
InChI=1S/C16H21F13N2O4S/c1-30(6-4-7-31(2,3)9-10(32)33)36(34,35)8-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22F13N2O4S1
Molecular Weight 584.1
AlogP 2.59
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 77.51
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 66008-71-7
NORMAN SUSDAT
PubChem 3034768
ChemSpider 2299177.0