disodium 2-hydroxy-5-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)benzoate

• ChemBase ID: 111304
• Molecular Formular: C19H12N4Na2O6S
• Molecular Mass: 470.36632
• Monoisotopic Mass: 470.02729369
• SMILES: [Na+].[Na+].Oc1c(cc(cc1)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc(/N=N/c2ccc(cc2)/N=N/c2ccc(cc2)S(=O)(=O)[O-])ccc1O.[Na+].[Na+]
• InChI: InChI=1S/C19H14N4O6S.2Na/c24-18-10-7-15(11-17(18)19(25)26)23-22-13-3-1-12(2-4-13)20-21-14-5-8-16(9-6-14)30(27,28)29;;/h1-11,24H,(H,25,26)(H,27,28,29);;/q;2*+1/p-2
• InChIKey: VAPILSUCBNPFBS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-hydroxy-5-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)benzoate
• IUPAC Traditional name: dipotassium 2-hydroxy-5-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)benzoate
• Synonyms: SOLOCHROME ORANGE

Database IDs

• PubChem SID: 162106496
• PubChem CID: 5483135

CALCULATED PROPERTIES

• Acid pKa: -5.2353616
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 1.3420805
• LogD (pH = 7.4): 0.15312317
• Log P: 3.9661696
• Molar Refractivity: 124.271 cm^3
• Polarizability: 40.253532 Å^3
• Polar Surface Area: 167.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218571

MP Biomedicals Rare Chemical collection