tetrasodium 4-{3-oxo-1-[4-(phosphonatooxy)phenyl]-1,3-dihydro-2-benzofuran-1-yl}phenyl phosphate

• ChemBase ID: 130830
• Molecular Formular: C20H12Na4O10P2
• Molecular Mass: 566.209882
• Monoisotopic Mass: 565.94964697
• SMILES: c1ccc2c(c1)C(=O)OC2(c1ccc(cc1)OP(=O)([O-])[O-])c1ccc(cc1)OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: O=C1OC(c2c1cccc2)(c1ccc(cc1)OP(=O)([O-])[O-])c1ccc(cc1)OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H16O10P2.4Na/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27;;;;/h1-12H,(H2,22,23,24)(H2,25,26,27);;;;/q;4*+1/p-4
• InChIKey: HTMKLCRJVFFVDW-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4-{3-oxo-1-[4-(phosphonatooxy)phenyl]-1,3-dihydro-2-benzofuran-1-yl}phenyl phosphate
• IUPAC Traditional name: tetrasodium 4-{3-oxo-1-[4-(phosphonatooxy)phenyl]-2-benzofuran-1-yl}phenyl phosphate
• Synonyms: Phenolphthalein diphosphate tetrasodium salt; Phenolphthalein bisphosphate tetrasodium salt

Database IDs

• CAS Number: 68807-90-9
• EC Number: 272-326-3
• MDL Number: MFCD00005907
• PubChem SID: 162225108
• PubChem CID: 6097191

CALCULATED PROPERTIES

• Acid pKa: 1.4876597
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.7159444
• LogD (pH = 7.4): -3.1735895
• Log P: 3.045571
• Molar Refractivity: 108.2963 cm^3
• Polarizability: 42.689102 Å^3
• Polar Surface Area: 171.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~95%
• Impurities: 5-10% solvent(actual content on label); Phenolphthalein, none detected