ethyl 3-(chlorosulfonyl)pyridine-4-carboxylate

• ChemBase ID: 74054
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: n1cc(c(cc1)C(=O)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOC(=O)c1ccncc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO4S/c1-2-14-8(11)6-3-4-10-5-7(6)15(9,12)13/h3-5H,2H2,1H3
• InChIKey: USJWOJZNWZSBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(chlorosulfonyl)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-(chlorosulfonyl)pyridine-4-carboxylate
• Synonyms: Ethyl 3-(chlorosulphonyl)pyridine-4-carboxylate; Ethyl 3-(chlorosulphonyl)isonicotinate 95%; ethyl 3-(chlorosulfonyl)isonicotinate

Database IDs

• CAS Number: 306936-12-9
• MDL Number: MFCD01313855
• PubChem SID: 162038973
• PubChem CID: 2736400

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0621611
• LogD (pH = 7.4): 1.0621613
• Log P: 1.0621613
• Molar Refractivity: 54.8692 cm^3
• Polarizability: 21.92141 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-78°C/0.1mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%