sodium methyl sulfate

• ChemBase ID: 110731
• Molecular Formular: CH3NaO4S
• Molecular Mass: 134.08689
• Monoisotopic Mass: 133.96497386
• SMILES: [Na+].COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1
• InChIKey: DZXBHDRHRFLQCJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium methyl sulfate
• IUPAC Traditional name: sodium methyl sulfate(1-); potassium monomethyl sulfate
• Synonyms: Monomethyl ester sulfuric acid sodium salt; Sodium methyl sulfate; Methyl sulfate sodium salt; SODIUM METHYLSULFATE; 甲基硫酸钠; 硫酸甲酯 钠盐

Database IDs

• CAS Number: 512-42-5
• EC Number: 208-142-7
• MDL Number: MFCD00013457
• PubChem SID: 24859116; 162096956
• PubChem CID: 2735086

CALCULATED PROPERTIES

• Acid pKa: -2.3668854
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8399887
• LogD (pH = 7.4): -2.8399901
• Log P: -0.4635913
• Molar Refractivity: 17.1314 cm^3
• Polarizability: 8.106632 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163°C; 210 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-37/38
• Safety Statements: 23-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H332-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Impurities: <3% methanol; <5% water
• Linear Formula: CH3OSO3Na

DETAILS

Sigma Aldrich - 318183

Packaging
25, 100 g in glass bottle
Application
Reactant or reagent involved in:
• Studying lamellar structure formation in hybrid nanomaterials created by miniemulsion1
• EPR studies of radical ions radiolytically generated from ionic liquids, used as a reference2
• Synthesis of hydroxyanilino quinolines for use as RET kinase inhibitors3
• Micellular studies specifically the rate-retarding effects on hydrolysis of substituted 1-benzoyl-1,2,4-triazoles4 and self-assembly / microstructure of mixed micelles5