S-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-7-yl)-1-hydroxymethanesulfonamido

• ChemBase编号: 178015
• 分子式: C8H10ClN3O5S2
• 平均质量: 327.7651
• 单一同位素质量: 326.97504012
• SMILES: c1c(c(cc2c1S(=O)(=O)NCN2)Cl)S(=O)(=O)NCO
• Canonical SMILES: OCNS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
• InChI: InChI=1S/C8H10ClN3O5S2/c9-5-1-6-8(19(16,17)11-3-10-6)2-7(5)18(14,15)12-4-13/h1-2,10-13H,3-4H2
• InChIKey: DWCGRFYVKAMNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazin-7-yl)-1-hydroxymethanesulfonamido
• IUPAC传统名: S-(6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazin-7-yl)-1-hydroxymethanesulfonamido
• 别名: 6-Chloro-3,4-dihydro-N-(hydroxymethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide; 7-Sulfonamido-N-hydroxymethyl Hydrochlorothiazide

登记号

• CAS号: 2958-18-1
• PubChem SID: 164233925
• PubChem CID: 46783734

理论计算性质

• Acid pKa: 9.013468
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.9320609
• LogD (pH = 7.4): -0.9412432
• Log P: -0.93194276
• 摩尔折射率: 69.1081 cm^3
• 极化性: 27.859844 Å^3
• 极化表面积: 124.6 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

• 溶解度: Acetone; Methanol,
• 外观: White Solid

详细说明

Toronto Research Chemicals - S699385

Intermediate in the production of Hydrochlorothiazide.