5-[(diphenylmethyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase编号: 241072
• 分子式: C21H19NO4S
• 平均质量: 381.44486
• 单一同位素质量: 381.10347909
• SMILES: S(=O)(=O)(NC(c1ccccc1)c1ccccc1)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H19NO4S/c1-15-12-13-18(14-19(15)21(23)24)27(25,26)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20,22H,1H3,(H,23,24)
• InChIKey: ZBYCTOQAJCFYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diphenylmethyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC传统名: 5-(diphenylmethylsulfamoyl)-2-methylbenzoic acid
• 别名: 5-[(benzhydrylamino)sulfonyl]-2-methylbenzoic acid

登记号

• MDL号: MFCD06364489
• PubChem SID: 164296982
• PubChem CID: 2561831

理论计算性质

• 极化性: 40.71052 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6261292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6125207
• LogD (pH = 7.4): 1.1485391
• Log P: 4.4826703
• 摩尔折射率: 104.3054 cm^3

分子性质

理化性质

• 疏水性(logP): 4.447

产品相关信息

• 纯度: 95%