(4-tert-butylphenyl)diphenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 97075
• Molecular Formular: C23H23F3O3S2
• Molecular Mass: 468.5521296
• Monoisotopic Mass: 468.10407126
• SMILES: [S+](c1ccccc1)(c1ccccc1)c1ccc(cc1)C(C)(C)C.FC(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CC(c1ccc(cc1)[S+](c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C22H23S.CHF3O3S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: RLAWXWSZTKMPQQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)diphenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: (4-tert-butylphenyl)diphenylsulfanium triflate
• Synonyms: (4-tert-Butylphenyl)diphenylsulphonium triflate; (4-tert-Butylphenyl)diphenylsulfonium trifluoromethanesulfonate; (4-tert-Butylphenyl)diphenylsulfonium triflate; (4-叔丁基苯基)二苯基锍三氟甲磺酸酯; (4-叔丁基苯基)二苯基锍三氟甲基磺酸酯

Database IDs

• CAS Number: 145612-66-4
• MDL Number: MFCD02683575
• PubChem SID: 162083699; 24874601
• PubChem CID: 2783197

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.507699
• LogD (pH = 7.4): 5.507699
• Log P: 5.507699
• Molar Refractivity: 100.8446 cm^3
• Polarizability: 40.223633 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-113°C; 114-117 °C(lit.)
• Absorption Wavelength: λmax 238 nm

Safety Information

• Storage Warning: Corrosive
• 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): C23H23F3O3S2

DETAILS

Apollo Scientific Ltd - PC3895

Photoinitiator/Photoacid Generator

Sigma Aldrich - 527076

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