disodium naphthalene-1,6-disulfonate

• ChemBase ID: 85396
• Molecular Formular: C10H6Na2O6S2
• Molecular Mass: 332.26058
• Monoisotopic Mass: 331.94011847
• SMILES: [Na+].[Na+].S(=O)(=O)(c1ccc2c(c1)cccc2S(=O)(=O)[O-])[O-]
• Canonical SMILES: [O-]S(=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/p-2
• InChIKey: FXJFYEOXUWERCL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium naphthalene-1,6-disulfonate
• IUPAC Traditional name: disodium 1,6-naphthalenedisulfonate
• Synonyms: Disodium naphthalene-1,6-disulphonate; Naphthalene-1,6-disulphonic acid disodium salt; Disodium naphthalene-1,6-disulphonate, 5% aqueous solution; Naphthalene-1,6-disulphonic acid disodium salt, 5% aqueous solution

Database IDs

• CAS Number: 1655-43-2
• MDL Number: MFCD00021522
• PubChem SID: 162072512
• PubChem CID: 74250

CALCULATED PROPERTIES

• Acid pKa: -2.7440443
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.428258
• LogD (pH = 7.4): -3.4282615
• Log P: 1.324536
• Molar Refractivity: 61.5098 cm^3
• Polarizability: 26.887423 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant