6-acetamido-4-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 798196
• Molecular Formular: C12H11NO5S
• Molecular Mass: 281.28444
• Monoisotopic Mass: 281.03579346
• SMILES: c1cc2c(cc1NC(=O)C)c(cc(c2)S(=O)(=O)O)O
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O
• InChI: InChI=1S/C12H11NO5S/c1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9/h2-6,15H,1H3,(H,13,14)(H,16,17,18)
• InChIKey: YKVBYISUDGOVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 6-acetamido-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 6-acetamido-4-hydroxyNaphthalene-2-sulphonic acid

Database IDs

• CAS Number: 6361-41-7

CALCULATED PROPERTIES

• Acid pKa: -2.1362216
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2990192
• LogD (pH = 7.4): -1.3290724
• Log P: 1.0777743
• Molar Refractivity: 69.9746 cm^3
• Polarizability: 27.927826 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%