2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid

• ChemBase编号: 4518
• 分子式: C9H11NO5S2
• 平均质量: 277.31734
• 单一同位素质量: 277.00786446
• SMILES: OC(=O)c1c(ccc(c1)S(=O)(=O)NCCS)O
• Canonical SMILES: SCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
• InChIKey: UCQUNSCHVXCSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid
• 别名: 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID

登记号

• PubChem SID: 99443333; 160967950
• PubChem CID: 447400

理论计算性质

JChem

• Acid pKa: 2.4363859
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7238891
• LogD (pH = 7.4): -2.302729
• Log P: 1.2123301
• 摩尔折射率: 64.8246 cm^3
• 极化性: 25.434084 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

ALOGPS 2.1

• Log P: -0.16
• LOG S: -2.62
• 溶解度: 6.59e-01 g/l

详细说明

DrugBank - DB06862

Drug information: experimental