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

• ChemBase ID: 135707
• Molecular Formular: C24H24Na3O9PS3
• Molecular Mass: 652.580031
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-[bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl]-2,4-dimethylbenzene-1-sulfonate
• IUPAC Traditional name: trisodium 5-[bis(2,4-dimethyl-5-sulfonatophenyl)phosphanyl]-2,4-dimethylbenzenesulfonate
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -2.683913
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -2.4761915
• LogD (pH = 7.4): -2.4761999
• Log P: 4.3152
• Molar Refractivity: 140.3725 cm^3
• Polarizability: 56.41416 Å^3
• Polar Surface Area: 171.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Linear Formula: ((C6H2)(CH3)2(SO3Na))3P

DETAILS

Sigma Aldrich - 667382

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