{[5-(methoxycarbonyl)furan-2-yl]methyl}triphenylphosphanium bromide

• ChemBase ID: 83303
• Molecular Formular: C25H22BrO3P
• Molecular Mass: 481.318141
• Monoisotopic Mass: 480.04899319
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(o1)C(=O)OC.[Br-]
• Canonical SMILES: COC(=O)c1ccc(o1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C25H22O3P.BrH/c1-27-25(26)24-18-17-20(28-24)19-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;/h2-18H,19H2,1H3;1H/q+1;/p-1
• InChIKey: FWZDQNMWVWOLCW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(methoxycarbonyl)furan-2-yl]methyl}triphenylphosphanium bromide
• IUPAC Traditional name: {[5-(methoxycarbonyl)furan-2-yl]methyl}triphenylphosphanium bromide
• Synonyms: methyl 5-[(1,1,1-triphenylphosphonio)methyl]-2-furoate bromide

Database IDs

• MDL Number: MFCD00099037
• PubChem SID: 162070422
• PubChem CID: 2780043

CALCULATED PROPERTIES

• Acid pKa: 14.608667
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1800814
• LogD (pH = 7.4): 5.1800814
• Log P: 5.1800814
• Molar Refractivity: 116.2815 cm^3
• Polarizability: 45.203724 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false