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

• ChemBase ID: 122244
• Molecular Formular: C14H16F3IN2O3S
• Molecular Mass: 476.2531196
• Monoisotopic Mass: 475.98784604
• SMILES: c1(c(n(nc1C)CC)C)[I+]c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CCn1nc(c(c1C)[I+]c1ccccc1)C
• InChI: InChI=1S/C13H16IN2.CHF3O3S/c1-4-16-11(3)13(10(2)15-16)14-12-8-6-5-7-9-12;2-1(3,4)8(5,6)7/h5-9H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: LRQRGJMUMHKGAV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216597
• PubChem CID: 52995306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.678792
• LogD (pH = 7.4): 3.679002
• Log P: 3.679005
• Molar Refractivity: 88.288 cm^3
• Polarizability: 32.052628 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CF3SO3-