methyl N-methyl-N-(4-methylbenzenesulfonyl)carbamate

• ChemBase编号: 174393
• 分子式: C10H13NO4S
• 平均质量: 243.27952
• 单一同位素质量: 243.0565289
• SMILES: c1c(ccc(c1)S(=O)(=O)N(C(=O)OC)C)C
• Canonical SMILES: COC(=O)N(S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C10H13NO4S/c1-8-4-6-9(7-5-8)16(13,14)11(2)10(12)15-3/h4-7H,1-3H3
• InChIKey: HNFZTGPTWQRQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-methyl-N-(4-methylbenzenesulfonyl)carbamate
• IUPAC传统名: methyl N-methyl-N-(4-methylbenzenesulfonyl)carbamate
• 别名: Methyl N-Methyl(p-tosyl)carbamate; Methyl[(4-methylphenyl)sulfonyl]carbamic Acid Methyl Ester; Methyl(p-tolylsulfonyl)carbamic Acid Methyl Ester; N-Methyl(p-tosyl)carbamic Acid Methyl Ester

登记号

• CAS号: 32258-50-7
• PubChem SID: 164230303
• PubChem CID: 562882

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9242735
• LogD (pH = 7.4): 1.9242735
• Log P: 1.9242735
• 摩尔折射率: 59.3433 cm^3
• 极化性: 23.72328 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M330895

N-Methyl(p-tosyl)carbamic Acid Methyl Ester is a methyl ester derivative of N-[(arylsulfonyl)methyl]carbamates that display intramolecular shielding.

参考文献

• Van der Werf, S. et al.: Rec. Trav. Chim. Pays-Bas, 89, 423 (1970)