dipotassium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

• ChemBase ID: 120524
• Molecular Formular: C20H6Br4K2O5
• Molecular Mass: 724.07124
• Monoisotopic Mass: 719.62228465
• SMILES: c12c(c(c3c(o2)c(c(c(c3)Br)[O-])Br)c2c(C(=O)[O-])cccc2)cc(c(=O)c1Br)Br.[K+].[K+]
• Canonical SMILES: [O-]C(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2c1cc(Br)c(=O)c2Br)Br)[O-].[K+].[K+]
• InChI: InChI=1S/C20H8Br4O5.2K/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
• InChIKey: GZAAPEKTGHKWRZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate
• IUPAC Traditional name: dipotassium eosin YS(2-)
• Synonyms: potassium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-3H-xanthen-9-yl)benzoate

Database IDs

• PubChem SID: 162214877
• PubChem CID: 12598436

CALCULATED PROPERTIES

• Acid pKa: 3.4632795
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7389934
• LogD (pH = 7.4): 0.80234116
• Log P: 5.8069987
• Molar Refractivity: 155.2642 cm^3
• Polarizability: 45.847355 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 K+