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

• ChemBase ID: 151063
• Molecular Formular: C18H15K2O7PS2
• Molecular Mass: 516.607861
• Monoisotopic Mass: 515.92709481
• SMILES: c1ccc(cc1)P(c1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-].O.[K+].[K+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)P(c1ccc(cc1)S(=O)(=O)[O-])c1ccccc1.O.[K+].[K+]
• InChI: InChI=1S/C18H15O6PS2.2K.H2O/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);;;1H2/q;2*+1;/p-2
• InChIKey: PRAGZPSLQQRHKD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzene-1-sulfonate hydrate
• IUPAC Traditional name: dipotassium 4-[phenyl(4-sulfonatophenyl)phosphanyl]benzenesulfonate hydrate
• Synonyms: 4,4′-(Phenylphosphinidene)bis(benzenesulfonic acid) dipotassium salt hydrate; 4,4′-(苯基磷烯)二(苯磺酸) 二钾盐 水合物

Database IDs

• CAS Number: 308103-66-4
• MDL Number: MFCD01321353
• PubChem SID: 24871621; 162245222
• PubChem CID: 71311499

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: 370 °C (dec.)(lit.)

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

Product Information

• Purity: 97%
• Linear Formula: C6H5P(C6H4SO3K)2·xH2O

DETAILS

Sigma Aldrich - 479497

Packaging
1, 2.5 g in glass bottle