3-(triphenylphosphaniumyl)propane-1-sulfonate

• ChemBase ID: 144501
• Molecular Formular: C21H21O3PS
• Molecular Mass: 384.428401
• Monoisotopic Mass: 384.09490216
• SMILES: c1ccc(cc1)[P+](CCCS(=O)(=O)[O-])(c1ccccc1)c1ccccc1
• Canonical SMILES: [O-]S(=O)(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21O3PS/c22-26(23,24)18-10-17-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2
• InChIKey: CHVFGCXPLGAAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(triphenylphosphaniumyl)propane-1-sulfonate
• IUPAC Traditional name: 3-(triphenylphosphaniumyl)propane-1-sulfonate
• Synonyms: 3-(Triphenylphosphonio)propane-1-sulfonate; 3-(三苯基磷)丙烷-1-磺酸盐

Database IDs

• CAS Number: 116154-22-4
• MDL Number: MFCD07784455
• PubChem SID: 24877834; 162238715
• PubChem CID: 16216941

CALCULATED PROPERTIES

• Acid pKa: -1.055157
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3316712
• LogD (pH = 7.4): 1.331643
• Log P: 3.7080414
• Molar Refractivity: 105.6512 cm^3
• Polarizability: 42.49547 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC)
• Impurities: ≤1.0% water; ≤100 mg/kg halogene (as chloride)
• Empirical Formula (Hill Notation): C21H21O3PS

DETAILS

Sigma Aldrich - 53166

Packaging
5, 50 g in poly bottle