tert-butyl 2-{4-[diphenyl(trifluoromethanesulfonyloxy)-$l^{4}-sulfanyl]phenoxy}acetate

• ChemBase ID: 97112
• Molecular Formular: C25H25F3O6S2
• Molecular Mass: 542.5876096
• Monoisotopic Mass: 542.10446518
• SMILES: S(=O)(=O)(C(F)(F)F)OS(c1ccc(cc1)OCC(=O)OC(C)(C)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C25H25F3O6S2/c1-24(2,3)33-23(29)18-32-19-14-16-22(17-15-19)35(20-10-6-4-7-11-20,21-12-8-5-9-13-21)34-36(30,31)25(26,27)28/h4-17H,18H2,1-3H3
• InChIKey: VZJISFDHJOINFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02683567
• PubChem SID: 162083733
• PubChem CID: 2782318

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.2951
• LogD (pH = 7.4): 7.2951
• Log P: 7.2951
• Molar Refractivity: 129.0687 cm^3
• Polarizability: 51.711334 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-107°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC3992

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