6-(4-methanesulfonylphenyl)pyridin-3-ol

• ChemBase ID: 290796
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: Oc1ccc(c2ccc(S(=O)(=O)C)cc2)nc1
• Canonical SMILES: Oc1ccc(nc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H11NO3S/c1-17(15,16)11-5-2-9(3-6-11)12-7-4-10(14)8-13-12/h2-8,14H,1H3
• InChIKey: PTUPRGVDEBLUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methanesulfonylphenyl)pyridin-3-ol
• IUPAC Traditional name: 6-(4-methanesulfonylphenyl)pyridin-3-ol
• Synonyms: 6-(4-(Methylsulfonyl)phenyl)pyridin-3-ol

Database IDs

• CAS Number: 1032825-20-9
• PubChem SID: 180676327
• PubChem CID: 53229592

CALCULATED PROPERTIES

• Acid pKa: 9.252062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3064257
• LogD (pH = 7.4): 1.3191737
• Log P: 1.3253922
• Molar Refractivity: 64.6498 cm^3
• Polarizability: 26.95729 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%