(4-methylphenyl)diphenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 147218
• Molecular Formular: C20H17F3O3S2
• Molecular Mass: 426.4723896
• Monoisotopic Mass: 426.05712106
• SMILES: Cc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Cc1ccc(cc1)[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H17S.CHF3O3S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1
• InChIKey: AWOATHYNVXCSGP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)diphenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: (4-methylphenyl)diphenylsulfanium triflate
• Synonyms: (4-Methylphenyl)diphenylsulfonium trifluoromethanesulfonate; (4-Methylphenyl)diphenylsulfonium triflate; (4-甲基苯基)二苯基锍三氟甲烷基磺酸

Database IDs

• CAS Number: 81416-37-7
• MDL Number: MFCD02683564
• PubChem SID: 162241409; 24874590
• PubChem CID: 16213832

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.476064
• LogD (pH = 7.4): 4.476064
• Log P: 4.476064
• Molar Refractivity: 87.2199 cm^3
• Polarizability: 34.68571 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C(lit.)
• Absorption Wavelength: λmax 237 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C20H17F3O3S2

DETAILS

Sigma Aldrich - 526959

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