disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl)benzoate

• ChemBase ID: 127263
• Molecular Formular: C20H12Br4Na2O5
• Molecular Mass: 697.90182
• Monoisotopic Mass: 693.72136005
• SMILES: c1ccc(c(c1)C1c2cc(c(c(c2OC2C(C(=O)C(CC12)Br)Br)Br)[O-])Br)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C1C(Br)CC2C(C1Br)Oc1c(C2c2ccccc2C(=O)[O-])cc(c(c1Br)[O-])Br.[Na+].[Na+]
• InChI: InChI=1S/C20H14Br4O5.2Na/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;;/h1-5,10,12-13,15,19,25H,6H2,(H,27,28);;/q;2*+1/p-2
• InChIKey: XLLSBEURJNDMNN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxo-2,3,4,4a,9,9a-hexahydro-1H-xanthen-9-yl)benzoate
• IUPAC Traditional name: disodium 2-(2,4,5,7-tetrabromo-3-oxido-6-oxo-5,7,8,8a,9,10a-hexahydroxanthen-9-yl)benzoate
• Synonyms: Eosin Y

Database IDs

• CAS Number: 17372-87-1
• PubChem SID: 162221584
• PubChem CID: 71308191; 27020
• CHEBI ID: 52053
• CHEMBL: 411675
• Chemspider ID: 10580
• MeSH Name: Eosine+Yellowish-(YS)
• Unique Ingredient Identifier: TDQ283MPCW
• Wikipedia Title: Eosin_Y

CALCULATED PROPERTIES

• Acid pKa: 3.9627352
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8078136
• LogD (pH = 7.4): 2.6108143
• Log P: 6.3679304
• Molar Refractivity: 142.5455 cm^3
• Polarizability: 46.472725 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false