5-[(3,3-diphenylpropyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase编号: 240711
• 分子式: C23H23NO4S
• 平均质量: 409.49802
• 单一同位素质量: 409.13477922
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23NO4S/c1-17-12-13-20(16-22(17)23(25)26)29(27,28)24-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21,24H,14-15H2,1H3,(H,25,26)
• InChIKey: XMLWZCBHDDZTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,3-diphenylpropyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC传统名: 5-[(3,3-diphenylpropyl)sulfamoyl]-2-methylbenzoic acid
• 别名: 5-(3,3-Diphenyl-propylsulfamoyl)-2-methyl-benzoic acid

登记号

• MDL号: MFCD06363745
• PubChem SID: 164296621
• PubChem CID: 2555967

理论计算性质

• Acid pKa: 3.6264544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9826477
• LogD (pH = 7.4): 1.5185037
• Log P: 4.852483
• 摩尔折射率: 114.0222 cm^3
• 极化性: 44.39661 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.245

产品相关信息

• 纯度: 95%