Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068689

Structure

InChI Key VOEFEIDNANPLSQ-BQYQJAHWSA-N
Smiles C1=CC(=CC=C1[S](Cl)(=O)=O)OC(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C16H4ClF19O3S/c17-40(37,38)6-3-1-5(2-4-6)39-8(11(21,22)23)7(10(18,19)20)9(14(28,29)30,12(24,25)15(31,32)33)13(26,27)16(34,35)36/h1-4H/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H4Cl1F19O3S1
Molecular Weight 671.93
AlogP 8.32
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 51947-19-4
NORMAN SUSDAT
PubChem 49791826
ChemSpider 34998904.0