sodium 3-(diphenylphosphanyl)benzene-1-sulfonate

• ChemBase ID: 152144
• Molecular Formular: C18H14NaO3PS
• Molecular Mass: 364.330491
• Monoisotopic Mass: 364.02989622
• SMILES: c1ccc(cc1)P(c1ccccc1)c1cccc(c1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc(c1)P(c1ccccc1)c1ccccc1.[Na+]
• InChI: InChI=1S/C18H15O3PS.Na/c19-23(20,21)18-13-7-12-17(14-18)22(15-8-3-1-4-9-15)16-10-5-2-6-11-16;/h1-14H,(H,19,20,21);/q;+1/p-1
• InChIKey: NTUROZDXWLPVHB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(diphenylphosphanyl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-(diphenylphosphanyl)benzenesulfonate
• Synonyms: Sodium 3-(diphenylphosphino)benzenesulfonate; Triphenylphosphine-3-sulfonic acid sodium salt; 3-(Diphenylphosphino)benzenesulfonic acid sodium salt; sodium 3-(diphenylphosphanyl)benzene-1-sulfonate; 3-(二苯基膦基)苯磺酸钠; 三苯基膦-3-磺酸 钠盐; 3-(二苯膦基)苯磺酸 钠盐

Database IDs

• CAS Number: 63995-75-5
• MDL Number: MFCD00144157
• Beilstein Number: 2816567
• PubChem SID: 24867022; 162246289
• PubChem CID: 23668331

CALCULATED PROPERTIES

• Acid pKa: -1.5054959
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6446078
• LogD (pH = 7.4): 1.6446002
• Log P: 3.9084
• Molar Refractivity: 91.1237 cm^3
• Polarizability: 36.70474 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.284

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥90% (31P-NMR); 95%
• Grade: technical
• Impurities: ~10% water; ~5% ethanol
• Empirical Formula (Hill Notation): C18H14NaO3PS

DETAILS

Sigma Aldrich - 43151

Packaging
250 mg in poly tube