methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate

• ChemBase编号: 73512
• 分子式: C17H15NO4S
• 平均质量: 329.3703
• 单一同位素质量: 329.07217897
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1cccc(c1)C(=O)OC)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C17H15NO4S/c1-12-7-9-15(10-8-12)23(20,21)16(18-2)13-5-4-6-14(11-13)17(19)22-3/h4-11,16H,1,3H3
• InChIKey: JIZSHSHFWZWRJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate
• IUPAC传统名: methyl 3-[isocyano(4-methylbenzenesulfonyl)methyl]benzoate
• 别名: [3-(Methoxycarbonyl)phenyl](isocyano)methyl 4-methylphenyl sulphone; Methyl 3-[isocyano(toluene-4-sulphonyl)methyl]benzoate

登记号

• MDL号: MFCD06245412
• PubChem SID: 162038431
• PubChem CID: 2771724

理论计算性质

• Acid pKa: 11.500084
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.478543
• LogD (pH = 7.4): 1.478509
• Log P: 1.4785434
• 摩尔折射率: 95.8653 cm^3
• 极化性: 34.250816 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic