Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90880555

Structure

InChI Key XSLYISNQTJHKMP-UHFFFAOYSA-N
Smiles FC(F)(I)C(F)(F)OC(F)(F)C(F)(F)S(F)(=O)=O
InChI
InChI=1S/C4F9IO3S/c5-1(6,14)2(7,8)17-3(9,10)4(11,12)18(13,15)16

Physicochemical Descriptors

Property Name Value
Molecular Formula C4F9I1O3S1
Molecular Weight 425.85
AlogP 3.11
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 66137-74-4
NORMAN SUSDAT
PubChem 2775169
ChemSpider 2055539.0