[3-(trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate

• ChemBase ID: 144244
• Molecular Formular: C17H15F6IO3S
• Molecular Mass: 540.2590892
• Monoisotopic Mass: 539.96908266
• SMILES: Cc1cc(c(c(c1)C)[I+]c1cccc(c1)C(F)(F)F)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Cc1cc(C)c(c(c1)C)[I+]c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3I.CHF3O3S/c1-10-7-11(2)15(12(3)8-10)20-14-6-4-5-13(9-14)16(17,18)19;2-1(3,4)8(5,6)7/h4-9H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: FKQZCCNYTGBVPK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodanium trifluoromethanesulfonate
• IUPAC Traditional name: [3-(trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodanium triflate
• Synonyms: [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate; [3-(Trifluoromethyl)phenyl](2,4,6-trimethylphenyl)iodonium triflate

Database IDs

• CAS Number: 1204518-08-0
• MDL Number: MFCD20264880
• Beilstein Number: 20040214
• PubChem SID: 162238460
• PubChem CID: 45379265

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.981518
• LogD (pH = 7.4): 6.981518
• Log P: 6.981518
• Molar Refractivity: 85.9921 cm^3
• Polarizability: 34.437943 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• 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: ≥97.0% (HPLC)
• Compostion: carbon content, 36.7-38.9%
• Empirical Formula (Hill Notation): C17H15F6IO3S