trisodium 5-[bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl]-2,4-dimethylbenzene-1-sulfonate

• ChemBase编号: 135707
• 分子式: C24H24Na3O9PS3
• 平均质量: 652.580031
• 单一同位素质量: 652.00131482
• SMILES: Cc1cc(c(cc1P(c1cc(c(cc1C)C)S(=O)(=O)[O-])c1cc(c(cc1C)C)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+]
• Canonical SMILES: Cc1cc(C)c(cc1P(c1cc(c(cc1C)C)S(=O)(=O)[O-])c1cc(c(cc1C)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C24H27O9PS3.3Na/c1-13-7-16(4)22(35(25,26)27)10-19(13)34(20-11-23(36(28,29)30)17(5)8-14(20)2)21-12-24(37(31,32)33)18(6)9-15(21)3;;;/h7-12H,1-6H3,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
• InChIKey: YVYHEZNITVEWDK-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 5-[bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl]-2,4-dimethylbenzene-1-sulfonate
• IUPAC传统名: trisodium 5-[bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl]-2,4-dimethylbenzenesulfonate
• 别名: 三(4,6-二甲基-3-磺酸苯基)膦三钠盐; 苯磺酸3′, 3′′, 3′′′-次膦基三[4,6-二甲基-三钠盐]; 三(2,4-二甲基-5-磺苯基)膦三钠盐; TXPTS; Benzenesulfonic acid, 3′, 3′′, 3′′′-phosphinidynetris[4,6-dimethyl-trisodium salt]; Tris(4,6-dimethyl-3-sulfanatophenyl)phosphine trisodium salt; Tris(2,4-dimethyl-5-sulfophenyl)phosphine trisodium salt

登记号

• CAS号: 443150-11-6
• MDL号: MFCD09265036
• PubChem SID: 24884910; 162229980
• PubChem CID: 11239198

理论计算性质

• Acid pKa: -2.683913
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -2.4761915
• LogD (pH = 7.4): -2.4761999
• Log P: 4.3152
• 摩尔折射率: 140.3725 cm^3
• 极化性: 56.41416 Å^3
• 极化表面积: 171.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95%
• 线性分子式: ((C6H2)(CH3)2(SO3Na))3P

详细说明

Sigma Aldrich - 667382

Application
Used for Heck, Sonogashira and Suzuki coupling in water
包装
1 g in glass bottle
500 mg in glass bottle