sodium methane 4-methylbenzene-1-sulfonate

• ChemBase ID: 295544
• Molecular Formular: C8H11NaO3S
• Molecular Mass: 210.22591
• Monoisotopic Mass: 210.03265949
• SMILES: C.Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C.[Na+]
• InChI: InChI=1S/C7H8O3S.CH4.Na/c1-6-2-4-7(5-3-6)11(8,9)10;;/h2-5H,1H3,(H,8,9,10);1H4;/q;;+1/p-1
• InChIKey: BILAUEXZXNMEQM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium methane 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: sodium methane tosylate
• Synonyms: Sodium p-toluenesulfonate; p-Toluenesulfonic acid sodium salt; 对甲苯磺酸钠盐水合物

Database IDs

• CAS Number: 657-84-1
• MDL Number: MFCD00798566
• Merck Index: 149533
• PubChem SID: 180681075
• PubChem CID: 73995052

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 90+%