Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071662

Structure

InChI Key HINASMOVWHGCAK-UHFFFAOYSA-N
Smiles CCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI
InChI=1S/C11H10F15NO3S/c1-2-27(3-4-28)31(29,30)11(25,26)9(20,21)7(16,17)5(12,13)6(14,15)8(18,19)10(22,23)24/h28H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10F15N1O3S1
Molecular Weight 521.01
AlogP 3.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 57.61
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 68555-73-7
NORMAN SUSDAT
PubChem 110554
ChemSpider 99229.0