sodium 5-hydroxynaphthalene-1-sulfonic acid

• ChemBase ID: 798221
• Molecular Formular: C10H8NaO4S+
• Molecular Mass: 247.22289
• Monoisotopic Mass: 247.00409902
• SMILES: [Na+].c1cc2c(c(c1)O)cccc2S(=O)(=O)O
• Canonical SMILES: Oc1cccc2c1cccc2S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C10H8O4S.Na/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14;/h1-6,11H,(H,12,13,14);/q;+1
• InChIKey: HWQLBKMVMXBGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-hydroxynaphthalene-1-sulfonic acid
• IUPAC Traditional name: sodium 5-hydroxynaphthalene-1-sulfonic acid
• Synonyms: 5-hydroxy-1-Naphthalenesulfonic acid sodium salt

Database IDs

• CAS Number: 79873-34-0

CALCULATED PROPERTIES

• Acid pKa: -1.9723008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53637105
• LogD (pH = 7.4): -0.53947717
• Log P: 1.8400639
• Molar Refractivity: 55.1116 cm^3
• Polarizability: 23.018461 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%