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

• ChemBase ID: 295921
• Molecular Formular: C20H15K3O12S2
• Molecular Mass: 628.7508
• Monoisotopic Mass: 627.89161296
• SMILES: c1ccc(c(c1)C(=O)[O-])C(c1ccc(cc1)OS(=O)(=O)[O-])(c1ccc(cc1)OS(=O)(=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.O.[K+].[K+].[K+]
• InChI: InChI=1S/C20H16O11S2.3K.H2O/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);;;;1H2/q;3*+1;/p-3
• InChIKey: ANNXSRCLBOSUSB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 2-{hydroxybis[4-(sulfonatooxy)phenyl]methyl}benzoate hydrate
• IUPAC Traditional name: tripotassium 2-{hydroxybis[4-(sulfonatooxy)phenyl]methyl}benzoate hydrate
• Synonyms: Phenolphthalein disulfate tripotassium salt hydrate; 酚酞二硫酸三钾水合物

Database IDs

• CAS Number: 62625-16-5
• EC Number: 263-648-5
• MDL Number: MFCD00014730
• PubChem SID: 180681452
• PubChem CID: 73995073

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

• TSCA Listed: 是

Product Information

• Purity: 99%