Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20704896

Structure

InChI Key AZSKACXKBRDCBY-UHFFFAOYSA-N
Smiles OCCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChI
InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H25F5O1S1
Molecular Weight 336.15
AlogP 5.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 20.23
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 511545-94-1
NORMAN SUSDAT
PubChem 53486377
ChemSpider 26233663.0