2-[(carbamimidamidomethanimidoyl)sulfanyl](2H4)ethane-1-sulfonic acid

• ChemBase编号: 169796
• 分子式: C4H10N4O3S2
• 平均质量: 226.2772
• 单一同位素质量: 226.0194322
• SMILES: NC(=N)NC(=N)SCCS(=O)(=O)O
• Canonical SMILES: N=C(NC(=N)N)SCCS(=O)(=O)O
• InChI: InChI=1S/C4H10N4O3S2/c5-3(6)8-4(7)12-1-2-13(9,10)11/h1-2H2,(H,9,10,11)(H5,5,6,7,8)
• InChIKey: MFFQNMFIVBUMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(carbamimidamidomethanimidoyl)sulfanyl](^2H₄)ethane-1-sulfonic acid
• IUPAC传统名: 2-[(carbamimidamidomethanimidoyl)sulfanyl](^2H₄)ethanesulfonic acid
• 别名: 2-[[(Guanidino)(imino)methyl]sulfanyl]ethanesulfonic Acid-d4

登记号

• PubChem SID: 162263928
• PubChem CID: 71317167

理论计算性质

• Acid pKa: -1.1182281
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -3.4148698
• LogD (pH = 7.4): -1.891164
• Log P: -1.4850093
• 摩尔折射率: 70.5834 cm^3
• 极化性: 19.762249 Å^3
• 极化表面积: 140.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - G835252

Labelled 2-[[(Guanidino)(imino)methyl]sulfanyl]ethanesulfonic Acid (G835250). 2-[[(Guanidino)(imino)methyl]sulfanyl]ethanesulfonic Acid is an impurity of Mesna (M225750).