diphenyliodanium nonafluorobutane-1-sulfonate

• ChemBase ID: 137672
• Molecular Formular: C16H10F9IO3S
• Molecular Mass: 580.2038988
• Monoisotopic Mass: 579.92516716
• SMILES: c1ccc(cc1)[I+]c1ccccc1.C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: c1ccc(cc1)[I+]c1ccccc1.FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C12H10I.C4HF9O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-10H;(H,14,15,16)/q+1;/p-1
• InChIKey: ORPDKMPYOLFUBA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyliodanium nonafluorobutane-1-sulfonate
• IUPAC Traditional name: diphenyliodanium nonafluorobutane-1-sulfonate
• Synonyms: Diphenyliodonium perfluoro-1-butanesulfonate; 二苯基碘鎓全氟-1-丁磺酸

Database IDs

• CAS Number: 194999-82-1
• MDL Number: MFCD02683474
• PubChem SID: 24877795; 162231934
• PubChem CID: 16216934

CALCULATED PROPERTIES

• Acid pKa: -3.314291
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2508584
• LogD (pH = 7.4): 0.25085825
• Log P: 2.627257
• Molar Refractivity: 31.1852 cm^3
• Polarizability: 13.165969 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethyl lactate: ~75%; PGMEA: ~65%; γ-butyrolactone: ~75%
• Melting Point: 78-84 °C(lit.)
• Absorption Wavelength: λmax 203 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%
• Grade: electronic grade
• Total Acid: <2 × 10-3 mol/kg
• Total Base: <2 × 10-3 mol/kg
• Linear Formula: (C6H5)2IC4F9SO3

DETAILS

Sigma Aldrich - 531022

Application
Cationic photoinitiator. Photoacid generator.