disodium 8-hydroxynaphthalene-1,6-disulfonate

• ChemBase ID: 287194
• Molecular Formular: C10H6Na2O7S2
• Molecular Mass: 348.25998
• Monoisotopic Mass: 347.93503309
• SMILES: O=S(=O)(c1c2c(O)cc(S(=O)(=O)[O-])cc2ccc1)[O-].[Na+].[Na+]
• Canonical SMILES: Oc1cc(cc2c1c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H8O7S2.2Na/c11-8-5-7(18(12,13)14)4-6-2-1-3-9(10(6)8)19(15,16)17;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
• InChIKey: KFHVAHCQOBQJQA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 8-hydroxynaphthalene-1,6-disulfonate
• IUPAC Traditional name: disodium 8-hydroxynaphthalene-1,6-disulfonate
• Synonyms: Sodium 8-hydroxynaphthalene-1,6-disulfonate

Database IDs

• CAS Number: 83732-80-3
• MDL Number: MFCD00068271
• PubChem SID: 180672725
• PubChem CID: 11970730

CALCULATED PROPERTIES

• Acid pKa: -2.8455355
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.7326639
• LogD (pH = 7.4): -3.7938528
• Log P: 1.0209707
• Molar Refractivity: 63.4907 cm^3
• Polarizability: 27.554173 Å^3
• Polar Surface Area: 134.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%