ethyl 6-methanesulfonylpyridine-2-carboxylate

• ChemBase ID: 288259
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: O=C(OCC)c1nc(S(=O)(=O)C)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(n1)S(=O)(=O)C
• InChI: InChI=1S/C9H11NO4S/c1-3-14-9(11)7-5-4-6-8(10-7)15(2,12)13/h4-6H,3H2,1-2H3
• InChIKey: SZUYOKYMEIIFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methanesulfonylpyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-methanesulfonylpyridine-2-carboxylate
• Synonyms: Ethyl 6-(methylsulfonyl)picolinate

Database IDs

• CAS Number: 1186663-50-2
• PubChem SID: 180673790
• PubChem CID: 53429634

CALCULATED PROPERTIES

• Acid pKa: 19.384733
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7364747
• LogD (pH = 7.4): 0.7364747
• Log P: 0.7364747
• Molar Refractivity: 54.6201 cm^3
• Polarizability: 21.781847 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%