8-hydroxynaphthalene-1,6-disulfonic acid

• ChemBase ID: 294055
• Molecular Formular: C10H8O7S2
• Molecular Mass: 304.29632
• Monoisotopic Mass: 303.9711446
• SMILES: Oc1cc(cc2cccc(c12)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(cc2c1c(ccc2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H8O7S2/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)
• InChIKey: XQAFHGXXHIZSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxynaphthalene-1,6-disulfonic acid
• IUPAC Traditional name: 8-hydroxynaphthalene-1,6-disulfonic acid
• Synonyms: 8-Hydroxynaphthalene-1,6-disulfonic acid

Database IDs

• CAS Number: 117-43-1
• MDL Number: MFCD00035718
• PubChem SID: 180679586
• PubChem CID: 67019

CALCULATED PROPERTIES

• Acid pKa: -2.8455355
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7326639
• LogD (pH = 7.4): -3.7938528
• Log P: 1.0209707
• Molar Refractivity: 65.7341 cm^3
• Polarizability: 27.7506 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%