ethyl 6-(chlorosulfonyl)pyridine-3-carboxylate

• ChemBase ID: 272917
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1ncc(C(=O)OCC)cc1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(nc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-2-14-8(11)6-3-4-7(10-5-6)15(9,12)13/h3-5H,2H2,1H3
• InChIKey: PYMLHZULTGSUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(chlorosulfonyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(chlorosulfonyl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(chlorosulfonyl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD16093665
• PubChem SID: 164328827
• PubChem CID: 54592695

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6566188
• LogD (pH = 7.4): 1.6566188
• Log P: 1.6566188
• Molar Refractivity: 55.1827 cm^3
• Polarizability: 21.927998 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.676

Product Information

• Purity: 95%