(3-methanesulfonylphenyl)(4-methylphenyl)methanamine

• ChemBase编号: 284243
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: S(=O)(=O)(c1cc(C(c2ccc(cc2)C)N)ccc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1cccc(c1)S(=O)(=O)C)N
• InChI: InChI=1S/C15H17NO2S/c1-11-6-8-12(9-7-11)15(16)13-4-3-5-14(10-13)19(2,17)18/h3-10,15H,16H2,1-2H3
• InChIKey: PGUYKZBFMCLPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methanesulfonylphenyl)(4-methylphenyl)methanamine
• IUPAC传统名: (3-methanesulfonylphenyl)(4-methylphenyl)methanamine
• 别名: (3-methanesulfonylphenyl)(4-methylphenyl)methanamine

登记号

• MDL号: MFCD09803056
• PubChem SID: 180669774
• PubChem CID: 24689071

理论计算性质

• Acid pKa: 19.69434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41136342
• LogD (pH = 7.4): 1.2191501
• Log P: 2.2369843
• 摩尔折射率: 77.859 cm^3
• 极化性: 31.026272 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73 - 75°C
• 疏水性(logP): 1.3

产品相关信息

• 纯度: 95%