3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride

• ChemBase编号: 276871
• 分子式: C10H17ClN2O4S2
• 平均质量: 328.83598
• 单一同位素质量: 328.03182671
• SMILES: c1(S(=O)(=O)NCCCN(C)C)c(C(=O)O)scc1.Cl
• Canonical SMILES: CN(CCCNS(=O)(=O)c1ccsc1C(=O)O)C.Cl
• InChI: InChI=1S/C10H16N2O4S2.ClH/c1-12(2)6-3-5-11-18(15,16)8-4-7-17-9(8)10(13)14;/h4,7,11H,3,5-6H2,1-2H3,(H,13,14);1H
• InChIKey: RAOOGOPKRJLEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride
• IUPAC传统名: 3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride
• 别名: 3-{[3-(dimethylamino)propyl]sulfamoyl}thiophene-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD19686264
• PubChem SID: 164332781
• PubChem CID: 53531418

理论计算性质

• Acid pKa: 3.064686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2800858
• LogD (pH = 7.4): -2.2850382
• Log P: -2.2793567
• 摩尔折射率: 70.1432 cm^3
• 极化性: 27.509214 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.694

产品相关信息

• 纯度: 95%