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

• ChemBase ID: 97078
• Molecular Formular: C19H14F3IO3S2
• Molecular Mass: 538.3423396
• Monoisotopic Mass: 537.93811897
• SMILES: S(c1ccc(cc1)I)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Ic1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C19H14F3IO3S2/c20-19(21,22)28(24,25)26-27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-13-11-15(23)12-14-18/h1-14H
• InChIKey: SEAIRTCLAGUUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02683574
• PubChem SID: 162083702
• PubChem CID: 2782335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.1311
• LogD (pH = 7.4): 8.1311
• Log P: 8.1311
• Molar Refractivity: 111.3087 cm^3
• Polarizability: 44.435104 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 155-156°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC3898

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