methyl 5-chloro-2-methanesulfonylpyridine-3-carboxylate

• ChemBase ID: 51837
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: c1(c(C(=O)OC)cc(cn1)Cl)S(=O)(=O)C
• Canonical SMILES: COC(=O)c1cc(Cl)cnc1S(=O)(=O)C
• InChI: InChI=1S/C8H8ClNO4S/c1-14-8(11)6-3-5(9)4-10-7(6)15(2,12)13/h3-4H,1-2H3
• InChIKey: KYBYNDZQIFEHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-methanesulfonylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-2-methanesulfonylpyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-2-methanesulfonylpyridine-3-carboxylate

Database IDs

• MDL Number: MFCD16710281
• PubChem SID: 162056600
• PubChem CID: 51072032

CALCULATED PROPERTIES

• Acid pKa: 19.288387
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7978611
• LogD (pH = 7.4): 0.7978611
• Log P: 0.7978611
• Molar Refractivity: 55.0483 cm^3
• Polarizability: 21.939207 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%