diphenyliodanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 148161
• Molecular Formular: C19H17IO3S
• Molecular Mass: 452.30595
• Monoisotopic Mass: 451.9943134
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].c1ccc(cc1)[I+]c1ccccc1
• Canonical SMILES: c1ccc(cc1)[I+]c1ccccc1.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C12H10I.C7H8O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: UMIKAXKFQJWKCV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyliodanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: diphenyliodanium tosylate
• Synonyms: DPIpTS; Diphenyliodonium p-toluenesulfonate; 二苯基碘鎓对甲苯磺酸盐

Database IDs

• CAS Number: 6293-66-9
• MDL Number: MFCD00467678
• PubChem SID: 24877791; 162242338
• PubChem CID: 22723

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5634055
• LogD (pH = 7.4): 4.5634055
• Log P: 4.5634055
• Molar Refractivity: 64.8948 cm^3
• Polarizability: 28.086405 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethyl lactate: <1%; PGMEA: <1%; γ-butyrolactone: ~5%
• Melting Point: 188-191 °C(lit.)
• Absorption Wavelength: λmax 222 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: (C6H5)2IC6H4(SO3)CH3

DETAILS

Sigma Aldrich - 530980

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