4-(pyridin-4-yloxy)benzene-1-sulfonic acid

• ChemBase ID: 801006
• Molecular Formular: C11H9NO4S
• Molecular Mass: 251.25846
• Monoisotopic Mass: 251.02522877
• SMILES: c1(ccc(cc1)Oc1ccncc1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1ccc(cc1)Oc1ccncc1
• InChI: InChI=1S/C11H9NO4S/c13-17(14,15)11-3-1-9(2-4-11)16-10-5-7-12-8-6-10/h1-8H,(H,13,14,15)
• InChIKey: DXVIGUWDUVUVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-4-yloxy)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(pyridin-4-yloxy)benzenesulfonic acid
• Synonyms: 4-(Pyridin-4-yloxy)-benzenesulfonic acid

Database IDs

• CAS Number: 192329-80-9

CALCULATED PROPERTIES

• Acid pKa: -2.5558221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7719341
• LogD (pH = 7.4): -0.9302685
• Log P: -0.7247857
• Molar Refractivity: 60.7644 cm^3
• Polarizability: 24.378763 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%