pyridazin-3-yl trifluoromethanesulfonate

• ChemBase ID: 96799
• Molecular Formular: C5H3F3N2O3S
• Molecular Mass: 228.1491296
• Monoisotopic Mass: 227.98164763
• SMILES: n1nc(ccc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Oc1cccnn1)(F)F
• InChI: InChI=1S/C5H3F3N2O3S/c6-5(7,8)14(11,12)13-4-2-1-3-9-10-4/h1-3H
• InChIKey: FNBIAQKEPYUKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridazin-3-yl trifluoromethanesulfonate
• IUPAC Traditional name: pyridazin-3-yl trifluoromethanesulfonate
• Synonyms: 3-[(Trifluoromethyl)sulphonyloxy]pyridazine

Database IDs

• MDL Number: MFCD08461637
• PubChem SID: 162083446
• PubChem CID: 45933619

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5809709
• LogD (pH = 7.4): 1.5809714
• Log P: 1.5809714
• Molar Refractivity: 39.2617 cm^3
• Polarizability: 15.203085 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant