3-(cyclopentylsulfamoyl)-5-(4-hydroxyphenyl)benzoic acid

• ChemBase编号: 847627
• 分子式: C18H19NO5S
• 平均质量: 361.41216
• 单一同位素质量: 361.09839371
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)O)NC1CCCC1
• Canonical SMILES: Oc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C18H19NO5S/c20-16-7-5-12(6-8-16)13-9-14(18(21)22)11-17(10-13)25(23,24)19-15-3-1-2-4-15/h5-11,15,19-20H,1-4H2,(H,21,22)
• InChIKey: MGNJNDQPJUXHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopentylsulfamoyl)-5-(4-hydroxyphenyl)benzoic acid
• IUPAC传统名: 3-(cyclopentylsulfamoyl)-5-(4-hydroxyphenyl)benzoic acid
• 别名: 5-[(cyclopentylamino)sulfonyl]-4'-hydroxybiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6690826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3301979
• LogD (pH = 7.4): -0.16105758
• Log P: 3.1588974
• 摩尔折射率: 93.8991 cm^3
• 极化性: 37.957176 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.71
• LOG S: -4.42
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4