5-[(3-carboxy-4-hydroxyphenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase编号: 228746
• 分子式: C14H10ClNO7S
• 平均质量: 371.7497
• 单一同位素质量: 370.98665035
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H10ClNO7S/c15-11-3-2-8(6-9(11)13(18)19)24(22,23)16-7-1-4-12(17)10(5-7)14(20)21/h1-6,16-17H,(H,18,19)(H,20,21)
• InChIKey: NVJQJPNTFUDJBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-carboxy-4-hydroxyphenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC传统名: 5-[(3-carboxy-4-hydroxyphenyl)sulfamoyl]-2-chlorobenzoic acid
• 别名: 5-{[(3-carboxy-4-chlorophenyl)sulfonyl]amino-2-hydroxybenzoic acid

登记号

• MDL号: MFCD03471219
• PubChem SID: 164284656
• PubChem CID: 992605

理论计算性质

• Acid pKa: 2.3955219
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.729132
• LogD (pH = 7.4): -4.34611
• Log P: 2.7265563
• 摩尔折射率: 84.1883 cm^3
• 极化性: 32.633175 Å^3
• 极化表面积: 141.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.074

产品相关信息

• 纯度: 95%