2,4,6-trimethylpyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 126670
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.[nH+]1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)[nH+]c(c1)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)
• InChIKey: VEXWNPGPVMYVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylpyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2,4,6-trimethylpyridin-1-ium tosylate
• Synonyms: Collidinium p-toluenesulfonate; 2,4,6-Trimethylpyridinium p-toluenesulfonate

Database IDs

• CAS Number: 59229-09-3
• MDL Number: MFCD00012810
• PubChem SID: 162221000
• PubChem CID: 2724550
• Chemspider ID: 2006679
• Wikipedia Title: Collidinium_p-toluenesulfonate

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%