Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7070341

Structure

InChI Key IHLPCLQHYYNLIN-UHFFFAOYSA-N
Smiles C([S](Cl)(=O)=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C7H4ClF11O2S/c8-22(20,21)2-1-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)19/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1F11O2S1
Molecular Weight 395.94
AlogP 4.05
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 34.14
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 65702-23-0
NORMAN SUSDAT
PubChem 103439
ChemSpider 93391.0