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

• ChemBase ID: 98550
• Molecular Formular: C20H17F3O3S2
• Molecular Mass: 426.4723896
• Monoisotopic Mass: 426.05712106
• SMILES: S(c1ccc(cc1)C)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C20H17F3O3S2/c1-16-12-14-19(15-13-16)27(17-8-4-2-5-9-17,18-10-6-3-7-11-18)26-28(24,25)20(21,22)23/h2-15H,1H3
• InChIKey: DKMYODGRKXERKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81416-37-7
• MDL Number: MFCD02683564
• PubChem SID: 162084958
• PubChem CID: 2782341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.6077
• LogD (pH = 7.4): 7.6077
• Log P: 7.6077
• Molar Refractivity: 102.9874 cm^3
• Polarizability: 40.909554 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 101-102°C

Safety Information

• Storage Warning: Corrosive

DETAILS

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