disodium 4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 798124
• Molecular Formular: C10H8Na2O7S2++
• Molecular Mass: 350.27586
• Monoisotopic Mass: 349.95068316
• SMILES: [Na+].[Na+].c1cc2c(cc1S(=O)(=O)O)cc(cc2O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1ccc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C10H8O7S2.2Na/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1
• InChIKey: RJMDNLVCFLKDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: disodium 4-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 1-naphthol-3,6-disulfonic acid disodium salt

Database IDs

• CAS Number: 20349-39-7

CALCULATED PROPERTIES

• Acid pKa: -2.8684077
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7322314
• LogD (pH = 7.4): -3.7630095
• Log P: 1.0209707
• Molar Refractivity: 65.7341 cm^3
• Polarizability: 27.746244 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%