2-(diphenylphosphanyl)benzene-1-sulfonic acid

• ChemBase ID: 136639
• Molecular Formular: C18H15O3PS
• Molecular Mass: 342.348661
• Monoisotopic Mass: 342.04795197
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H15O3PS/c19-23(20,21)18-14-8-7-13-17(18)22(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,19,20,21)
• InChIKey: HXVJDHROZFWXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 2-(diphenylphosphanyl)benzenesulfonic acid
• Synonyms: 2-(Diphenylphosphino)benzenesulfonic acid

Database IDs

• CAS Number: 111864-25-6
• MDL Number: MFCD20921518
• PubChem SID: 162230909
• PubChem CID: 434207

CALCULATED PROPERTIES

• Acid pKa: -1.5041177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6446079
• LogD (pH = 7.4): 1.6446002
• Log P: 3.9084
• Molar Refractivity: 92.2454 cm^3
• Polarizability: 36.792072 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-260 °C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H15O3PS

DETAILS

Sigma Aldrich - 748420

包装
1, 5 g in glass bottle