[(5-chloro-1-benzothiophen-3-yl)methyl]triphenylphosphanium bromide

• ChemBase ID: 83211
• Molecular Formular: C27H21BrClPS
• Molecular Mass: 523.851401
• Monoisotopic Mass: 521.99734798
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1csc2c1cc(cc2)Cl.[Br-]
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H21ClPS.BrH/c28-22-16-17-27-26(18-22)21(20-30-27)19-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-18,20H,19H2;1H/q+1;/p-1
• InChIKey: IOZBXXDJAXBEBU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1-benzothiophen-3-yl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(5-chloro-1-benzothiophen-3-yl)methyl]triphenylphosphanium bromide
• Synonyms: [(5-chlorobenzo[b]thiophen-3-yl)methyl](triphenyl)phosphonium bromide

Database IDs

• CAS Number: 175203-96-0
• MDL Number: MFCD00052982
• PubChem SID: 162070330
• PubChem CID: 2779868

CALCULATED PROPERTIES

• Acid pKa: 16.918785
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.8323336
• LogD (pH = 7.4): 7.8323336
• Log P: 7.8323336
• Molar Refractivity: 129.9787 cm^3
• Polarizability: 52.01539 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false