2-(carbamimidoylsulfanyl)ethane-1-sulfonic acid

• ChemBase编号: 177914
• 分子式: C3H8N2O3S2
• 平均质量: 184.23722
• 单一同位素质量: 183.99763413
• SMILES: NC(=N)SCCS(=O)(=O)O
• Canonical SMILES: NC(=N)SCCS(=O)(=O)O
• InChI: InChI=1S/C3H8N2O3S2/c4-3(5)9-1-2-10(6,7)8/h1-2H2,(H3,4,5)(H,6,7,8)
• InChIKey: LTHWZZOUNJCHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamimidoylsulfanyl)ethane-1-sulfonic acid
• IUPAC传统名: 2-(carbamimidoylsulfanyl)ethanesulfonic acid
• 别名: 2-[(Aminoiminomethyl)thio]ethanesulfonic Acid; 2-S-Thiuronium Ethanesulfonate; 2-(Amidinothio)ethanesulfonic Acid; Carbamimidothioic Acid 2-Sulfoethyl Ester; 2-(2-Sulfoethyl)pseudourea

登记号

• CAS号: 25985-57-3
• PubChem SID: 164233824
• PubChem CID: 117698

理论计算性质

• Acid pKa: -1.1636852
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2177955
• LogD (pH = 7.4): -1.2180738
• Log P: -1.2177932
• 摩尔折射率: 49.8688 cm^3
• 极化性: 16.018917 Å^3
• 极化表面积: 104.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: >256°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - S689065

An impurity of Mesna (M225750). An amidinosulfonate used in dyes, topical compositions in cosmetics as well as in formulations of gray hair-preventing agents.