disodium 3-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate

• ChemBase ID: 111031
• Molecular Formular: C18H14N2Na2O7S2
• Molecular Mass: 480.4225
• Monoisotopic Mass: 480.00378136
• SMILES: [Na+].[Na+].Cc1cc(C)c(/N=N/c2cc(c3ccccc3c2O)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(C)c(c(c1)S(=O)(=O)[O-])/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(16(8-10)29(25,26)27)20-19-14-9-15(28(22,23)24)12-5-3-4-6-13(12)18(14)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: RYXRZCFGAQURCC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate
• IUPAC Traditional name: dipotassium 3-[2-(2,4-dimethyl-6-sulfonatophenyl)diazen-1-yl]-4-hydroxynaphthalene-1-sulfonate
• Synonyms: PONCEAU SX

Database IDs

• CAS Number: 4548-53-2
• PubChem SID: 162097002
• PubChem CID: 25022074

CALCULATED PROPERTIES

• Acid pKa: -2.4275918
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.29908818
• LogD (pH = 7.4): -0.2991734
• Log P: 0.34081966
• Molar Refractivity: 107.8921 cm^3
• Polarizability: 42.261944 Å^3
• Polar Surface Area: 159.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217492

MP Biomedicals Rare Chemical collection