sodium 2-[(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1E)-3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

• ChemBase编号: 295697
• 分子式: C31H31N2NaO13S
• 平均质量: 694.63821
• 单一同位素质量: 694.14445434
• SMILES: C(=C\1/C=C(CN(CC(=O)O)CC(=O)O)C(=O)C(=C1)C)(\c1c(cccc1)S(=O)(=O)[O-])/c1cc(CN(CC(=O)O)CC(=O)O)c(c(c1)C)O.[Na+]
• Canonical SMILES: OC(=O)CN(CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2cc(C)c(c(c2)CN(CC(=O)O)CC(=O)O)O)/C=C(C1=O)C)CC(=O)O.[Na+]
• InChI: InChI=1S/C31H32N2O13S.Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);/q;+1/p-1/b29-20+
• InChIKey: VFKMJZUEFSTCGQ-PXNGTKLSSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-[(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1E)-3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate
• IUPAC传统名: sodium 2-[(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1E)-3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• 别名: 二甲苯酚橙钠盐; Xylenol Orange sodium salt

登记号

• CAS号: 63721-83-5
• EC号: 216-553-8
• MDL号: MFCD00011493
• PubChem SID: 180681228
• PubChem CID: 60146744

理论计算性质

• Acid pKa: -1.7886772
• 质子受体: 15
• 质子供体: 5
• LogD (pH = 5.5): -9.059435
• LogD (pH = 7.4): -13.547166
• Log P: -2.0396187
• 摩尔折射率: 175.701 cm^3
• 极化性: 63.964844 Å^3
• 极化表面积: 250.18 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

安全信息

• TSCA收录: 否

参考文献

• Reagent for complexometry.