Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067331

Structure

InChI Key VIONGDJUYAYOPU-UHFFFAOYSA-N
Smiles FC(F)(CCS(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C8H5F13O3S/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5F13O3S1
Molecular Weight 427.98
AlogP 4.0
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 54.37
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 27619-97-2
NORMAN SUSDAT
PubChem 119688
ChemSpider 106865.0