potassium 2-[(ethoxymethanethioyl)sulfanyl]ethane-1-sulfonate

• ChemBase编号: 168782
• 分子式: C5H9KO4S3
• 平均质量: 268.41586
• 单一同位素质量: 267.93000345
• SMILES: CCOC(=S)SCCS(=O)(=O)[O-].[K+]
• Canonical SMILES: CCOC(=S)SCCS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C5H10O4S3.K/c1-2-9-5(10)11-3-4-12(6,7)8;/h2-4H2,1H3,(H,6,7,8);/q;+1/p-1
• InChIKey: UZUARVALXSMVID-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-[(ethoxymethanethioyl)sulfanyl]ethane-1-sulfonate
• IUPAC传统名: potassium 2-[(ethoxymethanethioyl)sulfanyl]ethanesulfonate
• 别名: 2-[(Ethoxythioxomethyl)thio]-ethanesulfonic Acid Potassium Salt; Ethyl Xanthic Acid 2-Sulfoethyl Ester Potassium Salt

登记号

• PubChem SID: 162262914
• PubChem CID: 71316677

理论计算性质

• Acid pKa: -0.8722771
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0726033
• LogD (pH = 7.4): -1.0726464
• Log P: 1.3037518
• 摩尔折射率: 51.8394 cm^3
• 极化性: 21.771545 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - E931985

Intermediate in the synthesis of an impurity of Mesna (M225750).