triphenyl(3-sulfopropyl)phosphanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 157666
• Molecular Formular: C28H29O6PS2
• Molecular Mass: 556.630021
• Monoisotopic Mass: 556.11431728
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].c1ccc(cc1)[P+](CCCS(=O)(=O)O)(c1ccccc1)c1ccccc1
• Canonical SMILES: OS(=O)(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C21H21O3PS.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,11-16H,10,17-18H2;2-5H,1H3,(H,8,9,10)
• InChIKey: AOKLGVCURZKCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: triphenyl(3-sulfopropyl)phosphanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: triphenyl(3-sulfopropyl)phosphanium tosylate
• Synonyms: Triphenyl(3-sulfopropyl)phosphonium p-toluenesulfonate; 3-(Triphenylphosphonio)propane-1-sulfonic acid tosylate; 三苯基(3-磺丙基)膦对甲苯磺酸盐; 3-(三苯基磷)丙烷-1-甲苯磺酰基

Database IDs

• CAS Number: 439937-65-2
• MDL Number: MFCD07784442
• PubChem SID: 24846056; 162251803
• PubChem CID: 11272910

CALCULATED PROPERTIES

• Acid pKa: -1.055157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3316712
• LogD (pH = 7.4): 1.331643
• Log P: 3.7080414
• Molar Refractivity: 106.7729 cm^3
• Polarizability: 42.60438 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Purity: ≥98.0%
• Impurities: ≤200 mg/kg halogene (as chloride); ≤3% water
• Empirical Formula (Hill Notation): C28H29O6PS2