2-[4-(benzenesulfonyl)thiophene-2-sulfonamido]-4-(dihydroxyboranyl)benzoic acid

• ChemBase编号: 5185
• 分子式: C17H14BNO8S3
• 平均质量: 467.30096
• 单一同位素质量: 466.99745981
• SMILES: c1(cc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c(cc1)C(=O)O)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)NS(=O)(=O)c1scc(c1)S(=O)(=O)c1ccccc1)C(=O)O)O
• InChI: InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
• InChIKey: JJPKFZAOXOEFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzenesulfonyl)thiophene-2-sulfonamido]-4-(dihydroxyboranyl)benzoic acid
• IUPAC传统名: 2-[4-(benzenesulfonyl)thiophene-2-sulfonamido]-4-(dihydroxyboranyl)benzoic acid
• 别名: 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid

登记号

• PubChem SID: 160968615; 99444012
• PubChem CID: 46890069

理论计算性质

JChem

• Acid pKa: 3.5459168
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.10457301
• LogD (pH = 7.4): -2.1547334
• Log P: 2.1377
• 摩尔折射率: 104.4898 cm^3
• 极化性: 43.666775 Å^3
• 极化表面积: 158.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -4.62
• 溶解度: 1.12e-02 g/l

详细说明

DrugBank - DB07541

Drug information: experimental