Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YWQ46C98RE
EPA CompTox DTXSID00192494

Structure

InChI Key BTRCVKADYDVSLI-UHFFFAOYSA-N
Smiles O=S(=O)(Cl)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1/C8H3ClF6O2S/c9-18(16,17)6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3ClF6O2S
Molecular Weight 311.94
AlogP 3.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 39234-86-1
NORMAN SUSDAT
FDA SRS YWQ46C98RE
PubChem 520945