3,5-dichloro-1-fluoropyridin-1-ium trifluoromethanesulfonate

• ChemBase ID: 99220
• Molecular Formular: C6H3Cl2F4NO3S
• Molecular Mass: 316.0575328
• Monoisotopic Mass: 314.9146822
• SMILES: [n+]1(cc(cc(c1)Cl)Cl)F.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.F[n+]1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C5H3Cl2FN.CHF3O3S/c6-4-1-5(7)3-9(8)2-4;2-1(3,4)8(5,6)7/h1-3H;(H,5,6,7)/q+1;/p-1
• InChIKey: ZSTJMYZXBGCMIG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1-fluoropyridin-1-ium trifluoromethanesulfonate
• IUPAC Traditional name: 3,5-dichloro-1-fluoropyridin-1-ium triflate
• Synonyms: 3,5-Dichloro-N-fluoropyridinium triflate; 3,5-Dichloro-N-fluoropyridinium trifluoromethanesulphonate

Database IDs

• CAS Number: 107264-06-2
• PubChem SID: 162085508
• PubChem CID: 2724578

CALCULATED PROPERTIES

• Acid pKa: 12.229979
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.3470163
• LogD (pH = 7.4): -0.34701875
• Log P: -0.34701627
• Molar Refractivity: 36.8814 cm^3
• Polarizability: 13.337071 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant