(4-methoxyphenyl)diphenyl-$l^{4}-sulfanyl trifluoromethanesulfonate

• ChemBase ID: 98548
• Molecular Formular: C20H17F3O4S2
• Molecular Mass: 442.4717896
• Monoisotopic Mass: 442.05203568
• SMILES: S(c1ccc(cc1)OC)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C20H17F3O4S2/c1-26-16-12-14-19(15-13-16)28(17-8-4-2-5-9-17,18-10-6-3-7-11-18)27-29(24,25)20(21,22)23/h2-15H,1H3
• InChIKey: RXDHZQBHDPDICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)diphenyl-$l^{4}-sulfanyl trifluoromethanesulfonate
• IUPAC Traditional name: (4-methoxyphenyl)diphenyl-$l^{4}-sulfanyl trifluoromethanesulfonate
• Synonyms: Diphenyl(4-methoxyphenyl)sulphonium triflate

Database IDs

• CAS Number: 116808-67-4
• MDL Number: MFCD02683565
• PubChem SID: 162084956
• PubChem CID: 2782338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.8878
• LogD (pH = 7.4): 6.8878
• Log P: 6.8878
• Molar Refractivity: 104.4094 cm^3
• Polarizability: 41.70703 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Corrosive

DETAILS

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