4-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2-dimethoxybenzene

• ChemBase编号: 73480
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1cc(c(cc1)OC)OC)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H17NO4S/c1-12-5-8-14(9-6-12)23(19,20)17(18-2)13-7-10-15(21-3)16(11-13)22-4/h5-11,17H,1,3-4H3
• InChIKey: BBHGJASHMFZDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2-dimethoxybenzene
• IUPAC传统名: 4-[isocyano(4-methylbenzenesulfonyl)methyl]-1,2-dimethoxybenzene
• 别名: 1-(3,4-Dimethoxyphenyl)-1-tosylmethyl isocyanide; (3,4-Dimethoxyphenyl)(isocyano)methyl 4-methylphenyl sulphone

登记号

• MDL号: MFCD05864798
• PubChem SID: 162038399
• PubChem CID: 2771705

理论计算性质

• Acid pKa: 13.726773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1597239
• LogD (pH = 7.4): 1.1597238
• Log P: 1.1597239
• 摩尔折射率: 96.7664 cm^3
• 极化性: 34.86529 Å^3
• 极化表面积: 56.96 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: Irritant