disodium 4-hydroxy-2-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 126008
• Molecular Formular: C20H12N2Na2O7S2
• Molecular Mass: 502.42802
• Monoisotopic Mass: 501.9881313
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1ccc(/N=N/c2cc(O)c3ccccc3c2S(=O)(=O)[O-])c2ccccc12
• Canonical SMILES: Oc1cc(/N=N/c2ccc(c3c2cccc3)S(=O)(=O)[O-])c(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14N2O7S2.2Na/c23-18-11-17(20(31(27,28)29)15-8-4-2-6-13(15)18)22-21-16-9-10-19(30(24,25)26)14-7-3-1-5-12(14)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: YFRYFMYYBODLLA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxy-2-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: disodium 4-hydroxy-2-[2-(4-sulfonatonaphthalen-1-yl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: carmoisine; Food Red 3; Azorubin S; Brillantcarmoisin O; Acid Red 14; C.I. 14720; Azorubine

Database IDs

• CAS Number: 3567-69-9
• EC Number: 217-699-5
• PubChem SID: 162220351
• PubChem CID: 6321394; 22717453
• CHEMBL: 1552837
• Chemspider ID: 11588223
• KEGG ID: C19358
• Unique Ingredient Identifier: DR4641L47F
• Wikipedia Title: Azorubine

CALCULATED PROPERTIES

• Acid pKa: -3.3568444
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.34088045
• LogD (pH = 7.4): -0.59376377
• Log P: 0.41003942
• Molar Refractivity: 114.2599 cm^3
• Polarizability: 46.174057 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble (120g/l) in water
• Apperance: red powder
• Melting Point: >300 C