disodium naphthalene-1,6-disulfonic acid

• ChemBase ID: 798115
• Molecular Formular: C10H8Na2O6S2++
• Molecular Mass: 334.27646
• Monoisotopic Mass: 333.95576854
• SMILES: [Na+].[Na+].c1cc2c(cc1S(=O)(=O)O)cccc2S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)cccc2S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C10H8O6S2.2Na/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1
• InChIKey: FXJFYEOXUWERCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium naphthalene-1,6-disulfonic acid
• IUPAC Traditional name: disodium 1,6-naphthalenedisulfonic acid
• Synonyms: 1,6-Naphthalenedisulfonic acid disodium salt

Database IDs

• CAS Number: 1655-43-2

CALCULATED PROPERTIES

• Acid pKa: -2.7440443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.428258
• LogD (pH = 7.4): -3.4282615
• Log P: 1.324536
• Molar Refractivity: 63.7532 cm^3
• Polarizability: 27.081373 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%