6-methanesulfonylpyridine-2-carboxylic acid

• ChemBase ID: 288902
• Molecular Formular: C7H7NO4S
• Molecular Mass: 201.19978
• Monoisotopic Mass: 201.00957871
• SMILES: O=C(O)c1nc(S(=O)(=O)C)ccc1
• Canonical SMILES: OC(=O)c1cccc(n1)S(=O)(=O)C
• InChI: InChI=1S/C7H7NO4S/c1-13(11,12)6-4-2-3-5(8-6)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: OJRJYLURULCELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-methanesulfonylpyridine-2-carboxylic acid
• Synonyms: 6-(Methylsulfonyl)picolinic acid

Database IDs

• CAS Number: 1186663-28-4
• PubChem SID: 180674433
• PubChem CID: 53429615

CALCULATED PROPERTIES

• Acid pKa: 3.5425706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7169417
• LogD (pH = 7.4): -3.1284578
• Log P: 0.2337727
• Molar Refractivity: 45.1024 cm^3
• Polarizability: 17.90954 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%