4-(cyanomethyl)phenyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 79073
• 分子式: C15H13NO3S
• 平均质量: 287.33362
• 单一同位素质量: 287.06161428
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H13NO3S/c1-12-2-8-15(9-3-12)20(17,18)19-14-6-4-13(5-7-14)10-11-16/h2-9H,10H2,1H3
• InChIKey: HYACJSQRJBCQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyanomethyl)phenyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 4-(cyanomethyl)phenyl 4-methylbenzenesulfonate
• 别名: 4-(cyanomethyl)phenyl 4-methylbenzene-1-sulphonate

登记号

• CAS号: 175135-39-4
• MDL号: MFCD00067750
• PubChem SID: 162043836
• PubChem CID: 2774659

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3991902
• LogD (pH = 7.4): 3.3991902
• Log P: 3.3991902
• 摩尔折射率: 76.2685 cm^3
• 极化性: 30.008001 Å^3
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.872388