disodium 6-[(6-sulfonatonaphthalen-2-yl)oxy]naphthalene-2-sulfonate

• ChemBase ID: 176067
• Molecular Formular: C20H12Na2O7S2
• Molecular Mass: 474.41462
• Monoisotopic Mass: 473.98198329
• SMILES: c1c(cc2c(c1)cc(cc2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C20H14O7S2.2Na/c21-28(22,23)19-7-3-13-9-17(5-1-15(13)11-19)27-18-6-2-16-12-20(29(24,25)26)8-4-14(16)10-18;;/h1-12H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
• InChIKey: FBGQGMKNWOSSAG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-[(6-sulfonatonaphthalen-2-yl)oxy]naphthalene-2-sulfonate
• IUPAC Traditional name: disodium 6-[(6-sulfonatonaphthalen-2-yl)oxy]naphthalene-2-sulfonate
• Synonyms: Disodium 6,6'-Oxybis(2-naphthalenesulfonate); 6,6'-Oxybis-2-naphthalenesulfonic Acid Disodium Salt >90%

Database IDs

• CAS Number: 61551-82-4
• PubChem SID: 164231977
• PubChem CID: 6454217

CALCULATED PROPERTIES

• Acid pKa: -2.5077145
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.93849355
• LogD (pH = 7.4): -0.9384976
• Log P: 3.8143
• Molar Refractivity: 104.2008 cm^3
• Polarizability: 44.620167 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O867500

An impurity contained in the commercial food Yellow No.5 (Sunset Yellow FCF) which has a potent mutagenicity effect.

REFERENCES

• Yamada, M., et al.: Chem. Pharm. Bull., 44, 1624 (1996)
• Yamada, M., et al.: J. Food Chem., 3, 151 (1996)