tripotassium 2-{hydroxybis[4-(sulfonatooxy)phenyl]methyl}benzoate

• ChemBase ID: 131319
• Molecular Formular: C20H13K3O11S2
• Molecular Mass: 610.73552
• Monoisotopic Mass: 609.88104828
• SMILES: c1ccc(c(c1)C(=O)[O-])C(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])O.[K+].[K+].[K+]
• Canonical SMILES: [O-]C(=O)c1ccccc1C(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=O)[O-])O.[K+].[K+].[K+]
• InChI: InChI=1S/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• InChIKey: PLHSVCWOEHYSHO-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 2-{hydroxybis[4-(sulfonatooxy)phenyl]methyl}benzoate
• IUPAC Traditional name: tripotassium 2-{hydroxybis[4-(sulfonatooxy)phenyl]methyl}benzoate
• Synonyms: Phenolphthalein disulfate tripotassium salt

Database IDs

• CAS Number: 62625-16-5
• MDL Number: MFCD00014730
• PubChem SID: 162225597
• PubChem CID: 112881

CALCULATED PROPERTIES

• Acid pKa: -2.5540402
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -3.9068832
• LogD (pH = 7.4): -5.3565245
• Log P: -1.2583777
• Molar Refractivity: 123.1068 cm^3
• Polarizability: 44.823055 Å^3
• Polar Surface Area: 193.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3