5-hydroxynaphthalene-1-sulfonic acid

• ChemBase ID: 245350
• Molecular Formular: C10H8O4S
• Molecular Mass: 224.23312
• Monoisotopic Mass: 224.01432974
• SMILES: S(=O)(=O)(c1c2c(c(O)ccc2)ccc1)O
• Canonical SMILES: Oc1cccc2c1cccc2S(=O)(=O)O
• InChI: InChI=1S/C10H8O4S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6,11H,(H,12,13,14)
• InChIKey: YLKCHWCYYNKADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxynaphthalene-1-sulfonic acid
• IUPAC Traditional name: 5-hydroxynaphthalene-1-sulfonic acid
• Synonyms: 5-hydroxynaphthalene-1-sulfonic acid; 1-naphthol-5-sulfonic acid

Database IDs

• CAS Number: 117-59-9
• MDL Number: MFCD00065326
• PubChem SID: 164301260
• PubChem CID: 67025

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

Physical Property

• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%; 97%