sodium 4-(diphenylphosphanyl)benzene-1-sulfonate

• ChemBase ID: 42982
• Molecular Formular: C18H14NaO3PS
• Molecular Mass: 364.330491
• Monoisotopic Mass: 364.02989622
• SMILES: S(=O)(=O)(c1ccc(P(c2ccccc2)c2ccccc2)cc1)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Na+]
• InChI: InChI=1S/C18H15O3PS.Na/c19-23(20,21)18-13-11-17(12-14-18)22(15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-14H,(H,19,20,21);/q;+1/p-1
• InChIKey: FECLFAPMMNLAPS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(diphenylphosphanyl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-(diphenylphosphanyl)benzenesulfonate
• Synonyms: Sodium 4-(diphenylphosphino)benzenesulfonate

Database IDs

• CAS Number: 5952-62-5
• MDL Number: MFCD01075150
• PubChem SID: 162047745
• PubChem CID: 23721906

CALCULATED PROPERTIES

• Acid pKa: -1.5841712
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6446066
• LogD (pH = 7.4): 1.6446
• Log P: 3.9084
• Molar Refractivity: 91.1237 cm^3
• Polarizability: 36.70447 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%