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

• ChemBase ID: 303290
• Molecular Formular: C12H9N2NaO5S
• Molecular Mass: 316.26503
• Monoisotopic Mass: 316.01298668
• SMILES: c1cc(ccc1/N=N/c1ccc(c(c1)O)O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Oc1ccc(cc1O)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H10N2O5S.Na/c15-11-6-3-9(7-12(11)16)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/p-1
• InChIKey: IWJUBHAKVNICTH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(3,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-[2-(3,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonate
• Synonyms: Acid Orange 6; C.I. 14270; Tropaeolin O; 金莲橙O(一种染料)

Database IDs

• CAS Number: 547-57-9
• EC Number: 208-924-8
• MDL Number: MFCD00007499
• Merck Index: 149775

CALCULATED PROPERTIES

• Acid pKa: -2.8070786
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5755378
• LogD (pH = 7.4): 0.50456196
• Log P: 1.0176955
• Molar Refractivity: 73.8396 cm^3
• Polarizability: 27.37469 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water and alcohol
• Apperance: Powder

Safety Information

• RTECS: DB6145180
• TSCA Listed: 是