5-amino-1-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 798184
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: c1cc2c(c(c1)N)ccc(c2O)S(=O)(=O)O
• Canonical SMILES: Oc1c2cccc(c2ccc1S(=O)(=O)O)N
• InChI: InChI=1S/C10H9NO4S/c11-8-3-1-2-7-6(8)4-5-9(10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
• InChIKey: WIBJYEYYELZZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 5-amino-1-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 5-amino-1-hydroxy-2-Naphthalenesulfonic acid

Database IDs

• CAS Number: 58596-07-9

CALCULATED PROPERTIES

• Acid pKa: -2.400522
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3762958
• LogD (pH = 7.4): -0.708849
• Log P: 1.4380128
• Molar Refractivity: 59.812 cm^3
• Polarizability: 24.167126 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%