5-(3-methanesulfonylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290792
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: O=C(O)c1cncc(c2cccc(S(=O)(=O)C)c2)c1
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C13H11NO4S/c1-19(17,18)12-4-2-3-9(6-12)10-5-11(13(15)16)8-14-7-10/h2-8H,1H3,(H,15,16)
• InChIKey: UKNZELWCEQXNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methanesulfonylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methanesulfonylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-(Methylsulfonyl)phenyl)nicotinic acid

Database IDs

• CAS Number: 1261973-40-3
• PubChem SID: 180676323
• PubChem CID: 53224211

CALCULATED PROPERTIES

• Acid pKa: 3.9719868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8711019
• LogD (pH = 7.4): -2.3910933
• Log P: 0.51261795
• Molar Refractivity: 70.2971 cm^3
• Polarizability: 28.688248 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%