Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40881315

Structure

InChI Key CJGYUIJKVJLYKU-UHFFFAOYSA-N
Smiles OS(=O)(=O)C1=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F)C=C1
InChI
InChI=1S/C16H5F19O4S/c17-7(8(18)19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)39-5-1-3-6(4-2-5)40(36,37)38/h1-4H,(H,36,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H5F19O4S1
Molecular Weight 653.96
AlogP 7.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 63.6
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 64910-98-1
NORMAN SUSDAT