disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate

• ChemBase编号: 103202
• 分子式: C16H8N2Na2O6S4
• 平均质量: 498.48406
• 单一同位素质量: 497.90605855
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S)N=C=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.[Na+].[Na+]
• InChI: InChI=1S/C16H10N2O6S4.2Na/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24;;/h1-8H,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
• InChIKey: GEPAYBXVXXBSKP-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate
• IUPAC传统名: dipotassium 5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate
• 别名: DIDS; Disodium 4,4'-diisothiocyanatostilbene-2,2'-disulfonate; 4,4'-DIISOTHIOCYANOSTILBENE-2,2'-DISULFONIC ACID DISODIUM SALT

登记号

• CAS号: 53005-05-3
• PubChem SID: 162091253
• PubChem CID: 5702690

理论计算性质

• Acid pKa: -3.2065167
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.033479445
• LogD (pH = 7.4): -0.034237184
• Log P: 4.3289485
• 摩尔折射率: 114.6402 cm^3
• 极化性: 43.931026 Å^3
• 极化表面积: 139.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C, Desiccate, Store Under Nitrogen

详细说明

MP Biomedicals - 02150916

Disodium Salt
Crystalline
Reportedly binds both covalently and irreversibly to outer cell membrane surfaces.

参考文献

• Macara, I.G., and Cantley, L.C., Biochemistry , 20 : 5095 (1981).