sodium naphthalene-2-sulfonic acid

• ChemBase ID: 798166
• Molecular Formular: C10H8NaO3S+
• Molecular Mass: 231.22349
• Monoisotopic Mass: 231.0091844
• SMILES: [Na+].c1cc2c(cc1)ccc(c2)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)cccc2.[Na+]
• InChI: InChI=1S/C10H8O3S.Na/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,11,12,13);/q;+1
• InChIKey: YWPOLRBWRRKLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium naphthalene-2-sulfonic acid
• IUPAC Traditional name: sodium 2-naphthalenesulfonic acid
• Synonyms: 2-Naphthalenesulfonic acid sodium salt

Database IDs

• CAS Number: 532-02-5

CALCULATED PROPERTIES

• Acid pKa: -1.8054581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23276441
• LogD (pH = 7.4): -0.23276944
• Log P: 2.1436293
• Molar Refractivity: 53.1307 cm^3
• Polarizability: 22.397469 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%