{4-[2-(tert-butoxy)-2-oxoethoxy]phenyl}diphenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 146820
• Molecular Formular: C25H25F3O6S2
• Molecular Mass: 542.5876096
• Monoisotopic Mass: 542.10446518
• SMILES: CC(C)(C)OC(=O)COc1ccc(cc1)[S+](c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.O=C(OC(C)(C)C)COc1ccc(cc1)[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25O3S.CHF3O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: KMJCYKNSIKZQFX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(tert-butoxy)-2-oxoethoxy]phenyl}diphenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: {4-[2-(tert-butoxy)-2-oxoethoxy]phenyl}diphenylsulfanium triflate
• Synonyms: (tert-Butoxycarbonylmethoxyphenyl)diphenylsulfonium trifluoromethanesulfonate; tert-Butyl (4-(diphenyl)sulfonium)phenoxyacetate triflate; Boc-methoxyphenyldiphenylsulfonium triflate; (叔丁氧基羰基甲氧基苯基)二苯基锍三氟甲磺酸酯; 叔丁基(4-(二苯基)锍)苯氧乙酸三氟甲磺酸酯; 叔丁氧羰基-甲氧基苯基二苯锍三氟甲磺酸酯

Database IDs

• CAS Number: 180801-55-2
• MDL Number: MFCD02683567
• PubChem SID: 24874593; 162241012
• PubChem CID: 16213834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4828086
• LogD (pH = 7.4): 4.4828086
• Log P: 4.4828086
• Molar Refractivity: 113.3012 cm^3
• Polarizability: 45.293373 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 104-108 °C(lit.)
• Absorption Wavelength: λmax 255 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): C25H25F3O6S2

DETAILS

Sigma Aldrich - 526983

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