sodium benzene-1,3-diol 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonate

• ChemBase ID: 126583
• Molecular Formular: C18H15N2NaO7S
• Molecular Mass: 426.37567
• Monoisotopic Mass: 426.04976611
• SMILES: [Na+].Oc1cc(O)ccc1/N=N/c1ccc(cc1)S(=O)(=O)[O-].Oc1cccc(O)c1
• Canonical SMILES: Oc1cccc(c1)O.Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H10N2O5S.C6H6O2.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;7-5-2-1-3-6(8)4-5;/h1-7,15-16H,(H,17,18,19);1-4,7-8H;/q;;+1/p-1
• InChIKey: DJYSHZPRWDNEOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium benzene-1,3-diol 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: sodium resorcinol 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate
• Synonyms: Sodium p-(2,4-dihydroxyphenylazo)benzenesulfonate; Chrysoine; Resorcinol Yellow; Gold Yellow; Yellow T; Tropaeolin O; Tropaeolin R; C.I. Food Yellow 8; C.I. Acid Orange 6; C.I. 14270; Chrysoine resorcinol

Database IDs

• CAS Number: 547-57-9
• EC Number: 208-924-8
• PubChem SID: 162220913
• PubChem CID: 71308178; 6093186
• Chemspider ID: 21106427
• Wikipedia Title: Chrysoine_resorcinol

CALCULATED PROPERTIES

• Acid pKa: -4.5616384
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5761284
• LogD (pH = 7.4): 0.5465659
• Log P: 0.8871477
• Molar Refractivity: 73.8396 cm^3
• Polarizability: 27.37537 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Partially soluble in water
• Apperance: Orange-yellow solid

Safety Information

• NFPA704:
  

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