(4-methoxyphenyl)diphenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 147479
• Molecular Formular: C20H17F3O4S2
• Molecular Mass: 442.4717896
• Monoisotopic Mass: 442.05203568
• SMILES: COc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.COc1ccc(cc1)[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H17OS.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(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: WBUSZOLVSDXDOC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)diphenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: (4-methoxyphenyl)diphenylsulfanium triflate
• Synonyms: (4-Methoxyphenyl)diphenylsulfonium trifluoromethanesulfonate; (4-Methoxyphenyl)diphenylsulfonium triflate; (4-甲氧基苯基)二苯基锍三氟甲磺酸盐

Database IDs

• CAS Number: 116808-67-4
• MDL Number: MFCD02683565
• PubChem SID: 162241667; 24874591
• PubChem CID: 11619123

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8049717
• LogD (pH = 7.4): 3.8049717
• Log P: 3.8049717
• Molar Refractivity: 88.6419 cm^3
• Polarizability: 35.378433 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104 °C(lit.)
• Absorption Wavelength: λmax 260 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): C20H17F3O4S2

DETAILS

Sigma Aldrich - 526967

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