3,6-dihydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 798136
• Molecular Formular: C10H8O8S2
• Molecular Mass: 320.29572
• Monoisotopic Mass: 319.96605922
• SMILES: c1(cc2c(cc1O)cc(c(c2)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1cc2cc(O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C10H8O8S2/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15/h1-4,11-12H,(H,13,14,15)(H,16,17,18)
• InChIKey: AKYPSKXBHUGOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3,6-dihydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 3,6-dihydroxy-2,7-Naphthalenedisulfonic acid

Database IDs

• CAS Number: 23894-07-7

CALCULATED PROPERTIES

• Acid pKa: -2.999522
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.7353914
• LogD (pH = 7.4): -2.7354748
• Log P: 2.0174053
• Molar Refractivity: 67.715 cm^3
• Polarizability: 28.423306 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%