4-hydroxynaphthalene-1-sulfonic acid

• ChemBase ID: 798656
• Molecular Formular: C10H8O4S
• Molecular Mass: 224.23312
• Monoisotopic Mass: 224.01432974
• SMILES: c1cc2c(cc1)c(ccc2O)S(=O)(=O)O
• Canonical SMILES: Oc1ccc(c2c1cccc2)S(=O)(=O)O
• InChI: InChI=1S/C10H8O4S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6,11H,(H,12,13,14)
• InChIKey: HGWQOFDAUWCQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxynaphthalene-1-sulfonic acid
• IUPAC Traditional name: 1-naphthol-4-sulfonic acid
• Synonyms: 1-naphthol-4-sulfonic acid

Database IDs

• CAS Number: 84-87-7

CALCULATED PROPERTIES

• Acid pKa: -1.966353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5367414
• LogD (pH = 7.4): -0.56774133
• Log P: 1.8400639
• Molar Refractivity: 55.1116 cm^3
• Polarizability: 23.018673 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%