tert-butyl 2-({4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]naphthalen-1-yl}oxy)acetate

• ChemBase ID: 97113
• Molecular Formular: C29H27F3O6S2
• Molecular Mass: 592.6462896
• Monoisotopic Mass: 592.12011524
• SMILES: S(=O)(=O)(OS(c1c2c(c(cc1)OCC(=O)OC(C)(C)C)cccc2)(c1ccccc1)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc(c2c1cccc2)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C29H27F3O6S2/c1-28(2,3)37-27(33)20-36-25-18-19-26(24-17-11-10-16-23(24)25)39(21-12-6-4-7-13-21,22-14-8-5-9-15-22)38-40(34,35)29(30,31)32/h4-19H,20H2,1-3H3
• InChIKey: KIWHRASQBGLVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-({4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]naphthalen-1-yl}oxy)acetate
• IUPAC Traditional name: tert-butyl 2-({4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]naphthalen-1-yl}oxy)acetate
• Synonyms: t-Butyl 2-[4-(diphenylsulphonium)naphtoxy] acetate, triflate salt

Database IDs

• MDL Number: MFCD04039252
• PubChem SID: 162083734
• PubChem CID: 2782320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.2973
• LogD (pH = 7.4): 8.2973
• Log P: 8.2973
• Molar Refractivity: 145.5189 cm^3
• Polarizability: 59.105656 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 145-146°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC3993

Photoinitiator/Photoacid Generator