6-chloro-10,13-dioxa-4-thiatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-5-carboxylic acid

• ChemBase编号: 249551
• 分子式: C11H7ClO4S
• 平均质量: 270.68888
• 单一同位素质量: 269.97535738
• SMILES: c1(sc2c(c1Cl)cc1c(c2)OCCO1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)cc1c(c2)OCCO1
• InChI: InChI=1S/C11H7ClO4S/c12-9-5-3-6-7(16-2-1-15-6)4-8(5)17-10(9)11(13)14/h3-4H,1-2H2,(H,13,14)
• InChIKey: YANVGPUCJYUCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-10,13-dioxa-4-thiatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene-5-carboxylic acid
• IUPAC传统名: 6-chloro-10,13-dioxa-4-thiatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene-5-carboxylic acid
• 别名: 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylic acid

登记号

• MDL号: MFCD06655900
• PubChem SID: 164305461
• PubChem CID: 4962478

理论计算性质

• Acid pKa: 3.217712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4958316
• LogD (pH = 7.4): -0.6858045
• Log P: 2.7564702
• 摩尔折射率: 62.2006 cm^3
• 极化性: 25.148397 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 192 - 194°C
• 疏水性(logP): 3.054

产品相关信息

• 纯度: 95%