disodium 2-(6-oxido-3-oxo-3,10-dihydroanthracen-9-yl)benzoate

• ChemBase ID: 287541
• Molecular Formular: C21H12Na2O4
• Molecular Mass: 374.29712
• Monoisotopic Mass: 374.05309743
• SMILES: O=C([O-])c1ccccc1C1=C2C=CC(=O)C=C2Cc2c1ccc([O-])c2.[Na+].[Na+]
• Canonical SMILES: O=C1C=CC2=C(c3c(CC2=C1)cc(cc3)[O-])c1ccccc1C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C21H14O4.2Na/c22-14-5-7-16-12(10-14)9-13-11-15(23)6-8-17(13)20(16)18-3-1-2-4-19(18)21(24)25;;/h1-8,10-11,22H,9H2,(H,24,25);;/q;2*+1/p-2
• InChIKey: UMRUWCLCLNPHNZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-(6-oxido-3-oxo-3,10-dihydroanthracen-9-yl)benzoate
• IUPAC Traditional name: disodium 2-(3-oxido-6-oxo-10H-anthracen-9-yl)benzoate
• Synonyms: Sodium 3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-bis(olate)

Database IDs

• CAS Number: 518-47-8
• MDL Number: MFCD00167039
• PubChem SID: 180673072
• PubChem CID: 66596704

CALCULATED PROPERTIES

• Acid pKa: 3.6335206
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7988617
• LogD (pH = 7.4): 0.316339
• Log P: 3.6620576
• Molar Refractivity: 127.6258 cm^3
• Polarizability: 35.181942 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%