5-(4-fluorophenyl)-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid

• ChemBase编号: 31952
• 分子式: C10H7FN2O4S
• 平均质量: 270.2369832
• 单一同位素质量: 270.01105593
• SMILES: S1(=O)(=O)N=C(C=C(N1)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1=CC(=NS(=O)(=O)N1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O4S/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-18(16,17)12-8/h1-5,13H,(H,14,15)
• InChIKey: WLASPMNTKKKLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid; 5-(4-fluorophenyl)-1,1-dioxo-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid
• IUPAC传统名: 5-(4-fluorophenyl)-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid; 5-(4-fluorophenyl)-1,1-dioxo-2H-1λ^6,2,6-thiadiazine-3-carboxylic acid
• 别名: 5-(4-Fluoro-phenyl)-1,1-dioxo-1,2-dihydro-1lambda*6*-[1,2,6]thiadiazine-3-carboxylic acid; 5-(4-fluorophenyl)-1,1-dioxo-2H-1$l^{6},2,6-thiadiazine-3-carboxylic acid

登记号

• MDL号: MFCD09473388
• PubChem SID: 160995259
• PubChem CID: 25220808

理论计算性质

• Acid pKa: 3.1164987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9460131
• LogD (pH = 7.4): -3.0497658
• Log P: 0.40930724
• 摩尔折射率: 61.042 cm^3
• 极化性: 23.179632 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.036

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%