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

• ChemBase ID: 97073
• Molecular Formular: C19H14BrF3O3S2
• Molecular Mass: 491.3418696
• Monoisotopic Mass: 489.95198297
• SMILES: S(c1ccc(cc1)Br)(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Brc1ccc(cc1)S(c1ccccc1)(c1ccccc1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C19H14BrF3O3S2/c20-15-11-13-18(14-12-15)27(16-7-3-1-4-8-16,17-9-5-2-6-10-17)26-28(24,25)19(21,22)23/h1-14H
• InChIKey: BGVIJNZLXSNTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02683573
• PubChem SID: 162083697
• PubChem CID: 2782327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.9323
• LogD (pH = 7.4): 7.9323
• Log P: 7.9323
• Molar Refractivity: 105.569 cm^3
• Polarizability: 42.083736 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109-110°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC3891

Photoinitiator/Photoacid Generator