naphthalen-1-yldiphenyl-$l^{4}-sulfanyl trifluoromethanesulfonate

• ChemBase ID: 98551
• Molecular Formular: C23H17F3O3S2
• Molecular Mass: 462.5044896
• Monoisotopic Mass: 462.05712106
• SMILES: S(c1cccc2ccccc12)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)OS(c1cccc2c1cccc2)(c1ccccc1)c1ccccc1)(F)F
• InChI: InChI=1S/C23H17F3O3S2/c24-23(25,26)31(27,28)29-30(19-12-3-1-4-13-19,20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H
• InChIKey: VJBTYKFEWUVBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yldiphenyl-$l^{4}-sulfanyl trifluoromethanesulfonate
• IUPAC Traditional name: naphthalen-1-yldiphenyl-$l^{4}-sulfanyl trifluoromethanesulfonate
• Synonyms: Diphenyl(naphthyl)sulphonium triflate

Database IDs

• MDL Number: MFCD04038883
• PubChem SID: 162084959
• PubChem CID: 2782342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.1427
• LogD (pH = 7.4): 8.1427
• Log P: 8.1427
• Molar Refractivity: 114.3964 cm^3
• Polarizability: 46.563576 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 132-133°C

Safety Information

• Storage Warning: Corrosive

DETAILS

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