(4-methylphenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate

• ChemBase ID: 144247
• Molecular Formular: C17H18F3IO3S
• Molecular Mass: 486.2876996
• Monoisotopic Mass: 485.9973481
• SMILES: Cc1ccc(cc1)[I+]c1c(cc(cc1C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Cc1ccc(cc1)[I+]c1c(C)cc(cc1C)C
• InChI: InChI=1S/C16H18I.CHF3O3S/c1-11-5-7-15(8-6-11)17-16-13(3)9-12(2)10-14(16)4;2-1(3,4)8(5,6)7/h5-10H,1-4H3;(H,5,6,7)/q+1;/p-1
• InChIKey: KVLSSMIQFXWHII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)(2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate
• IUPAC Traditional name: (4-methylphenyl)(2,4,6-trimethylphenyl)iodanium triflate
• Synonyms: (4-Methylphenyl)(2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate; Mesityl(p-tolyl)iodonium triflate; (4-Methylphenyl)(2,4,6-trimethylphenyl)iodonium triflate

Database IDs

• CAS Number: 1204518-02-4
• MDL Number: MFCD20264882
• Beilstein Number: 20040208
• PubChem SID: 162238463
• PubChem CID: 71311054

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6170907
• LogD (pH = 7.4): 6.6170907
• Log P: 6.6170907
• Molar Refractivity: 85.0596 cm^3
• Polarizability: 35.15184 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: ≥98.0% (HPLC)
• Compostion: carbon content, 41.2-42.8%
• Empirical Formula (Hill Notation): C17H18F3IO3S