3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase编号: 267439
• 分子式: C13H13NO5S2
• 平均质量: 327.37602
• 单一同位素质量: 327.02351452
• SMILES: c1(S(=O)(=O)NCC(c2ccccc2)O)c(C(=O)O)scc1
• Canonical SMILES: OC(c1ccccc1)CNS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C13H13NO5S2/c15-10(9-4-2-1-3-5-9)8-14-21(18,19)11-6-7-20-12(11)13(16)17/h1-7,10,14-15H,8H2,(H,16,17)
• InChIKey: NAPNDZBRGBTPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC传统名: 3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid
• 别名: 3-[(2-hydroxy-2-phenylethyl)sulfamoyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD13714544
• PubChem SID: 164323349
• PubChem CID: 43499031

理论计算性质

• Acid pKa: 3.0645878
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.93581486
• LogD (pH = 7.4): -2.0007381
• Log P: 1.4675552
• 摩尔折射率: 77.8338 cm^3
• 极化性: 30.661844 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.892

产品相关信息

• 纯度: 95%