calcium bis(2-hydroxyphenoxymethanesulfonate)

• ChemBase编号: 107720
• 分子式: C14H14CaO10S2
• 平均质量: 446.46296
• 单一同位素质量: 445.96542963
• SMILES: [Ca+2].Oc1ccccc1OCS(=O)(=O)[O-].Oc1ccccc1OCS(=O)(=O)[O-]
• Canonical SMILES: Oc1ccccc1OCS(=O)(=O)[O-].Oc1ccccc1OCS(=O)(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C7H8O5S.Ca/c2*8-6-3-1-2-4-7(6)12-5-13(9,10)11;/h2*1-4,8H,5H2,(H,9,10,11);/q;;+2/p-2
• InChIKey: MEZXBUZDQNVOBE-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: calcium bis(2-hydroxyphenoxymethanesulfonate)
• IUPAC传统名: calcium(2+) bis(2-hydroxyphenoxymethanesulfonate)
• 别名: CALCIUM GUAIACOLSULFONATE

登记号

• CAS号: 17139-96-7
• PubChem SID: 162093518
• PubChem CID: 24884224

理论计算性质

• Acid pKa: -1.5821513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8874156
• LogD (pH = 7.4): -1.8886969
• Log P: 0.48899096
• 摩尔折射率: 43.3106 cm^3
• 极化性: 18.111753 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05204733

MP Biomedicals Rare Chemical collection