Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50880516

Structure

InChI Key JNCXDUZXQNOCOB-UHFFFAOYSA-M
Smiles [Na+].[O-]S(=O)(=O)C(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI
InChI=1S/C18H10F24O7S/c19-7(20)11(27,28)15(35,36)17(39,40)13(31,32)9(23,24)2-48-5(43)1-4(50(45,46)47)6(44)49-3-10(25,26)14(33,34)18(41,42)16(37,38)12(29,30)8(21)22/h4,7-8H,1-3H2,(H,45,46,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H10F24O7S1
Molecular Weight 825.98
AlogP 6.6
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 106.97
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 60131-27-3
NORMAN SUSDAT
PubChem 23702980