Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID10881362

Structure

InChI Key QTARAUXTILIVID-UHFFFAOYSA-M
Smiles [I-].C[N+](C)(C)CCCNS(=O)(=O)C1=CC=C(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C1
InChI
InChI=1S/C21H20F17N2O3S/c1-40(2,3)10-4-9-39-44(41,42)12-7-5-11(6-8-12)43-14(23)13(22)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h5-8,39H,4,9-10H2,1-3H3/q+1/b14-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20F17N2O3S1
Molecular Weight 703.09
AlogP 6.92
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 55.4
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 59493-70-8
NORMAN SUSDAT