bis(4-tert-butylphenyl)iodanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 148143
• Molecular Formular: C27H33IO3S
• Molecular Mass: 564.51859
• Monoisotopic Mass: 564.11951392
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC(C)(C)c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C20H26I.C7H8O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-14H,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: UEJFJTOGXLEPIV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-tert-butylphenyl)iodanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: bis(4-tert-butylphenyl)iodanium tosylate
• Synonyms: Bis(4-tert-butylphenyl)iodonium p-toluenesulfonate; 二(4-叔丁基苯基)碘鎓对甲苯磺酸盐

Database IDs

• CAS Number: 131717-99-2
• MDL Number: MFCD02683472
• PubChem SID: 24877793; 162242320
• PubChem CID: 16216932

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6535177
• LogD (pH = 7.4): 7.6535177
• Log P: 7.6535177
• Molar Refractivity: 102.2266 cm^3
• Polarizability: 42.674107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethyl lactate: ~10%; PGMEA: <1%; γ-butyrolactone: ~10%
• Melting Point: 237-240 °C(lit.)
• Absorption Wavelength: λmax 202 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% trace metals basis
• Grade: electronic grade
• Total Acid: <2 × 10-3 mol/kg
• Total Base: <2 × 10-3 mol/kg
• Linear Formula: [(CH3)3CC6H4]2IC6H4(SO3)CH3

DETAILS

Sigma Aldrich - 531006

Application
Cationic photoinitiator. Photoacid generator.
Packaging
1 g in poly bottle