diphenyliodanium 9,10-dimethoxyanthracene-2-sulfonate

• ChemBase ID: 137533
• Molecular Formular: C28H23IO5S
• Molecular Mass: 598.44869
• Monoisotopic Mass: 598.03109284
• SMILES: COc1c2ccccc2c(c2c1ccc(c2)S(=O)(=O)[O-])OC.c1ccc(cc1)[I+]c1ccccc1
• Canonical SMILES: c1ccc(cc1)[I+]c1ccccc1.COc1c2cc(ccc2c(c2c1cccc2)OC)S(=O)(=O)[O-]
• InChI: InChI=1S/C16H14O5S.C12H10I/c1-20-15-11-5-3-4-6-12(11)16(21-2)14-9-10(22(17,18)19)7-8-13(14)15;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-9H,1-2H3,(H,17,18,19);1-10H/q;+1/p-1
• InChIKey: ZMCBPOWGXHULPT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyliodanium 9,10-dimethoxyanthracene-2-sulfonate
• IUPAC Traditional name: diphenyliodanium 9,10-dimethoxyanthracene-2-sulfonate
• Synonyms: Diphenyliodonium 9,10-dimethoxyanthracene-2-sulfonate; 二苯基碘-9,10-二甲氧基蒽-2-硫酸

Database IDs

• CAS Number: 137308-86-2
• MDL Number: MFCD02683481
• PubChem SID: 162231795; 24877803
• PubChem CID: 16216939

CALCULATED PROPERTIES

• Acid pKa: -1.6684363
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44137168
• LogD (pH = 7.4): 0.4413648
• Log P: 2.8177636
• Molar Refractivity: 81.3856 cm^3
• Polarizability: 34.860054 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethyl lactate: <1%; PGMEA: <1%; γ-butyrolactone: soluble1%
• Melting Point: 217-222 °C(lit.)
• Absorption Wavelength: λmax 263 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
• Impurities: ≤2000 ppm (trace metals analysis)
• Total Acid: <2 × 10-3 mol/kg
• Total Base: <2 × 10-3 mol/kg
• Empirical Formula (Hill Notation): C28H23IO5S

DETAILS

Sigma Aldrich - 531146

Application
Cationic photoinitiator. Photoacid generator.