dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzene-1-sulfonate dihydrate

• ChemBase ID: 141719
• Molecular Formular: C18H17K2O8PS2
• Molecular Mass: 534.623141
• Monoisotopic Mass: 533.93765949
• SMILES: c1ccc(cc1)P(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].O.O.[K+].[K+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)P(c1ccc(cc1)S(=O)(=O)[O-])c1ccccc1.O.O.[K+].[K+]
• InChI: InChI=1S/C18H15O6PS2.2K.2H2O/c19-26(20,21)17-10-6-15(7-11-17)25(14-4-2-1-3-5-14)16-8-12-18(13-9-16)27(22,23)24;;;;/h1-13H,(H,19,20,21)(H,22,23,24);;;2*1H2/q;2*+1;;/p-2
• InChIKey: CVKCKLNGVYHFAX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzene-1-sulfonate dihydrate
• IUPAC Traditional name: dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzenesulfonate dihydrate
• Synonyms: 4,4′-(Phenylphosphinidene)bis-benzenesulfonic acid dipotassium salt; Bis(p-sulfonatophenyl)phenylphosphine dihydrate dipotassium salt; 4,4′-(苯基亚膦基)二苯磺酸 二钾盐; 二水合双(对磺酰苯基)苯基膦 二钾盐

Database IDs

• CAS Number: 308103-66-4
• MDL Number: MFCD00269831
• PubChem SID: 162235953
• PubChem CID: 17749163

CALCULATED PROPERTIES

• Acid pKa: -2.1673717
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8173904
• LogD (pH = 7.4): -1.8173999
• Log P: 2.7102
• Molar Refractivity: 100.6245 cm^3
• Polarizability: 41.25098 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-102 °C
• Ligand For: Suzuki-Miyaura Coupling

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H13K2O6PS2 · 2H2O

DETAILS

Sigma Aldrich - 698539

Packaging
2 g in glass bottle
250 mg in glass bottle