[(5-nitrofuran-2-yl)methyl]triphenylphosphanium bromide

• ChemBase ID: 83300
• Molecular Formular: C23H19BrNO3P
• Molecular Mass: 468.279621
• Monoisotopic Mass: 467.0285921
• SMILES: [N+](=O)(c1ccc(o1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[O-].[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccc(o1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C23H19NO3P.BrH/c25-24(26)23-17-16-19(27-23)18-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22;/h1-17H,18H2;1H/q+1;/p-1
• InChIKey: QRXISEUXYUUMND-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-nitrofuran-2-yl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(5-nitrofuran-2-yl)methyl]triphenylphosphanium bromide
• Synonyms: [(5-nitro-2-furyl)methyl](triphenyl)phosphonium bromide

Database IDs

• MDL Number: MFCD00099001
• PubChem SID: 162070419
• PubChem CID: 2780036

CALCULATED PROPERTIES

• Acid pKa: 13.972261
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2858787
• LogD (pH = 7.4): 5.285878
• Log P: 5.2858787
• Molar Refractivity: 110.9567 cm^3
• Polarizability: 42.63239 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false