2-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 239544
• 分子式: C12H14BrNO5S
• 平均质量: 364.21226
• 单一同位素质量: 362.97760555
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NCC1OCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C12H14BrNO5S/c13-11-4-3-9(6-10(11)12(15)16)20(17,18)14-7-8-2-1-5-19-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,16)
• InChIKey: VIUSQQLCOZSWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 2-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 2-bromo-5-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}benzoic acid

登记号

• MDL号: MFCD06655220
• PubChem SID: 164295454
• PubChem CID: 4868374

理论计算性质

• Acid pKa: 2.9174478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8893374
• LogD (pH = 7.4): -1.8379622
• Log P: 1.6478772
• 摩尔折射率: 76.2463 cm^3
• 极化性: 30.190325 Å^3
• 极化表面积: 92.7 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): 2.088

产品相关信息

• 纯度: 95%