{4-[2-(tert-butoxy)-2-oxoethoxy]naphthalen-1-yl}diphenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 146601
• Molecular Formular: C29H27F3O6S2
• Molecular Mass: 592.6462896
• Monoisotopic Mass: 592.12011524
• SMILES: CC(C)(C)OC(=O)COc1ccc(c2c1cccc2)[S+](c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.O=C(OC(C)(C)C)COc1ccc(c2c1cccc2)[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H27O3S.CHF3O3S/c1-28(2,3)31-27(29)20-30-25-18-19-26(24-17-11-10-16-23(24)25)32(21-12-6-4-7-13-21)22-14-8-5-9-15-22;2-1(3,4)8(5,6)7/h4-19H,20H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: KOBGGMCIVQRQCL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(tert-butoxy)-2-oxoethoxy]naphthalen-1-yl}diphenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: {4-[2-(tert-butoxy)-2-oxoethoxy]naphthalen-1-yl}diphenylsulfanium triflate
• Synonyms: (4-(Diphenyl)sulfonium)naphthyloxyacetate triflate; (tert-Butoxycarbonylmethoxynaphthyl)diphenylsulfonium trifluoromethanesulfonate; (tert-Butoxycarbonylmethoxynaphthyl)-diphenylsulfonium triflate; (4-(二苯基)锍)萘氧乙酸三氟甲基磺酸酯; (叔丁氧基羰基甲氧基萘)二苯基锍三氟甲磺酸酯; (叔丁氧基羰基甲氧基萘)二苯基锍三氟甲基磺酸酯

Database IDs

• CAS Number: 255056-48-5
• MDL Number: MFCD04039252
• PubChem SID: 24874594; 162240795
• PubChem CID: 16213835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4722853
• LogD (pH = 7.4): 5.4722853
• Log P: 5.4722853
• Molar Refractivity: 129.7514 cm^3
• Polarizability: 52.875286 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146-150 °C(lit.)
• Absorption Wavelength: λmax 233 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): C29H27F3O6S2

DETAILS

Sigma Aldrich - 526991

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