2-({4-[(2-carboxyphenyl)sulfanyl]-2,5-dioxo-2,5-dihydrofuran-3-yl}sulfanyl)benzoic acid

• ChemBase编号: 83315
• 分子式: C18H10O7S2
• 平均质量: 402.3978
• 单一同位素质量: 401.98679466
• SMILES: O1C(=O)C(=C(C1=O)Sc1ccccc1C(=O)O)Sc1ccccc1C(=O)O
• Canonical SMILES: O=C1OC(=O)C(=C1Sc1ccccc1C(=O)O)Sc1ccccc1C(=O)O
• InChI: InChI=1S/C18H10O7S2/c19-15(20)9-5-1-3-7-11(9)26-13-14(18(24)25-17(13)23)27-12-8-4-2-6-10(12)16(21)22/h1-8H,(H,19,20)(H,21,22)
• InChIKey: VXURWPWGEIBNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2-carboxyphenyl)sulfanyl]-2,5-dioxo-2,5-dihydrofuran-3-yl}sulfanyl)benzoic acid
• IUPAC传统名: 2-({4-[(2-carboxyphenyl)sulfanyl]-2,5-dioxofuran-3-yl}sulfanyl)benzoic acid
• 别名: 2-({4-[(2-carboxyphenyl)thio]-2,5-dioxo-2,5-dihydrofuran-3-yl}thio)benzoic acid

登记号

• MDL号: MFCD00099075
• PubChem SID: 162070434
• PubChem CID: 2780066

理论计算性质

• Acid pKa: 2.9848459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9979114
• LogD (pH = 7.4): -3.463519
• Log P: 3.394589
• 摩尔折射率: 101.2552 cm^3
• 极化性: 38.059025 Å^3
• 极化表面积: 117.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true