4-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 798102
• Molecular Formular: C12H11NO8S2
• Molecular Mass: 361.34764
• Monoisotopic Mass: 360.99260832
• SMILES: c1(cc2c(c(c1)O)c(cc(c2)S(=O)(=O)O)NC(=O)C)S(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)
• InChIKey: DACUJXBUANTBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4-acetamido-5-hydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 4-acetamido-5-hydroxyNaphthalene-2,7-disulphonic acid

Database IDs

• CAS Number: 134-34-9

CALCULATED PROPERTIES

• Acid pKa: -2.7477043
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.494887
• LogD (pH = 7.4): -4.5515685
• Log P: 0.25868106
• Molar Refractivity: 80.5971 cm^3
• Polarizability: 32.692757 Å^3
• Polar Surface Area: 158.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%