methyl 2-(4-methylbenzenesulfonyl)acetate

• ChemBase ID: 302323
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: Cc1ccc(cc1)S(=O)(=O)CC(=O)OC
• Canonical SMILES: COC(=O)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H12O4S/c1-8-3-5-9(6-4-8)15(12,13)7-10(11)14-2/h3-6H,7H2,1-2H3
• InChIKey: JMUZMDKWJWSBCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methylbenzenesulfonyl)acetate
• IUPAC Traditional name: methyl 2-(4-methylbenzenesulfonyl)acetate
• Synonyms: p-Toluenesulfonylacetic acid methyl ester; Methyl p-toluenesulfonylacetate; 对甲苯磺酰乙酸甲酯

Database IDs

• CAS Number: 50397-64-3
• MDL Number: MFCD00025885
• Beilstein Number: 2112364

CALCULATED PROPERTIES

• Acid pKa: 12.746979
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4074208
• LogD (pH = 7.4): 1.4074188
• Log P: 1.4074208
• Molar Refractivity: 55.7075 cm^3
• Polarizability: 22.567064 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.24
• Refractive Index: 1.5350

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%