methyl 5-(chlorosulfonyl)pyridine-2-carboxylate

• ChemBase ID: 246144
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: S(=O)(=O)(c1cnc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cn1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO4S/c1-13-7(10)6-3-2-5(4-9-6)14(8,11)12/h2-4H,1H3
• InChIKey: KNWRLXXUWDOFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)pyridine-2-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD18254200
• PubChem SID: 164302054
• PubChem CID: 55279599

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8912037
• LogD (pH = 7.4): 0.8912037
• Log P: 0.8912037
• Molar Refractivity: 49.7486 cm^3
• Polarizability: 20.11476 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.605

Product Information

• Purity: 95%