7-acetamido-4-hydroxynaphthalene-2-sulfonic acid

• ChemBase ID: 798192
• Molecular Formular: C12H11NO5S
• Molecular Mass: 281.28444
• Monoisotopic Mass: 281.03579346
• SMILES: c1(cc2c(cc1)c(cc(c2)S(=O)(=O)O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
• InChI: InChI=1S/C12H11NO5S/c1-7(14)13-9-2-3-11-8(4-9)5-10(6-12(11)15)19(16,17)18/h2-6,15H,1H3,(H,13,14)(H,16,17,18)
• InChIKey: KKAMNIDZQVXDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid
• IUPAC Traditional name: 7-acetamido-4-hydroxynaphthalene-2-sulfonic acid
• Synonyms: 7-(acetylamino)-4-hydroxy-2-Naphthalenesulfonic acid

Database IDs

• CAS Number: 6334-97-0

CALCULATED PROPERTIES

• Acid pKa: -1.9944514
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.298937
• LogD (pH = 7.4): -1.3230095
• Log P: 1.0777743
• Molar Refractivity: 69.9746 cm^3
• Polarizability: 27.927814 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%