Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10473605

Structure

InChI Key QQYWUZHDPAYMOO-UHFFFAOYSA-N
Smiles FC(F)(F)c1ccccc1S(=O)(=O)N=C=O
InChI
InChI=1S/C8H4F3NO3S/c9-8(10,11)6-3-1-2-4-7(6)16(14,15)12-5-13/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4F3N1O3S1
Molecular Weight 250.99
AlogP 1.73
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 63.57
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85813-73-6
NORMAN SUSDAT
PubChem 11817579
ChemSpider 9992234.0