methyl 3-(cyclohexylsulfamoyl)thiophene-2-carboxylate

• ChemBase编号: 34193
• 分子式: C12H17NO4S2
• 平均质量: 303.39768
• 单一同位素质量: 303.05990003
• SMILES: s1c(c(cc1)S(=O)(=O)NC1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H17NO4S2/c1-17-12(14)11-10(7-8-18-11)19(15,16)13-9-5-3-2-4-6-9/h7-9,13H,2-6H2,1H3
• InChIKey: NBBOJEYOZYYFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclohexylsulfamoyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 3-(cyclohexylsulfamoyl)thiophene-2-carboxylate
• 别名: Methyl 3-[(cyclohexylamino)sulfonyl]thiophene-2-carboxylate

登记号

• MDL号: MFCD01489404
• PubChem SID: 160997500
• PubChem CID: 5220297

理论计算性质

• Acid pKa: 8.712466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5183456
• LogD (pH = 7.4): 2.5003355
• Log P: 2.5185816
• 摩尔折射率: 73.042 cm^3
• 极化性: 29.157074 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false