(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)iodanium trifluoromethanesulfonate

• ChemBase ID: 55757
• Molecular Formular: C19H18F3IN2O3S
• Molecular Mass: 538.3224996
• Monoisotopic Mass: 538.00349611
• SMILES: n1(c(c(c(n1)C)[I+]c1ccccc1)C)Cc1ccccc1.C(S(=O)(=O)[O-])(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.Cc1nn(c(c1[I+]c1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C18H18IN2.CHF3O3S/c1-14-18(19-17-11-7-4-8-12-17)15(2)21(20-14)13-16-9-5-3-6-10-16;2-1(3,4)8(5,6)7/h3-12H,13H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: OJLNMAYKTXVDTB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)iodanium trifluoromethanesulfonate
• IUPAC Traditional name: (1-benzyl-3,5-dimethylpyrazol-4-yl)(phenyl)iodanium triflate
• Synonyms: (1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)-iodonium trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD19103340
• PubChem SID: 162060520
• PubChem CID: 56773740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.046479
• LogD (pH = 7.4): 5.0466676
• Log P: 5.04667
• Molar Refractivity: 108.152 cm^3
• Polarizability: 39.793285 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false