Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071332

Structure

InChI Key IARCBLTVLGDOGQ-UHFFFAOYSA-N
Smiles C(N([S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C)CCCO
InChI
InChI=1S/C13H12F17NO3S/c1-31(4-2-3-5-32)35(33,34)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h32H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12F17N1O3S1
Molecular Weight 585.03
AlogP 4.99
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 57.61
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 68239-73-6
NORMAN SUSDAT
PubChem 109919
ChemSpider 98741.0