naphthalene-2,6-disulfonic acid

• ChemBase ID: 4200
• Molecular Formular: C10H8O6S2
• Molecular Mass: 288.29692
• Monoisotopic Mass: 287.97622998
• SMILES: O=S(=O)(O)c1ccc2cc(ccc2c1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)ccc(c2)S(=O)(=O)O
• InChI: InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)
• InChIKey: FITZJYAVATZPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,6-disulfonic acid
• IUPAC Traditional name: 2,6-naphthalenedisulfonic acid
• Synonyms: Ebert-Merz beta-acid; 2,6-naphthalenedisulfonic acid; naphthalene-2,6-disulphonic acid; Naphthalene-2,6-disulfonic acid

Database IDs

• CAS Number: 581-75-9
• PubChem SID: 46506948; 160967632
• PubChem CID: 11390

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.768554
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4282582
• LogD (pH = 7.4): -3.4282615
• Log P: 1.324536
• Molar Refractivity: 63.7532 cm^3
• Polarizability: 27.07733 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.85
• LOG S: -2.93
• Solubility (Water): 3.41e-01 g/l

PROPERTIES

Product Information

• Purity: 97%

DETAILS

DrugBank - DB04640

Drug information: experimental