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

• ChemBase编号: 616436
• 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)cc(c1)Br)NCC1OCCC1
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)NCC1CCCO1)C(=O)O
• InChI: InChI=1S/C12H14BrNO5S/c13-9-4-8(12(15)16)5-11(6-9)20(17,18)14-7-10-2-1-3-19-10/h4-6,10,14H,1-3,7H2,(H,15,16)
• InChIKey: ZARANOWLGWMYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• 别名: 3-bromo-5-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6028023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24480775
• LogD (pH = 7.4): -1.6969473
• Log P: 1.6478772
• 摩尔折射率: 76.2463 cm^3
• 极化性: 30.187824 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.77
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4