methyl 6-chloro-3-(chlorosulfonyl)pyridine-2-carboxylate

• ChemBase ID: 284802
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: S(=O)(=O)(c1c(nc(cc1)Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1nc(Cl)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl2NO4S/c1-14-7(11)6-4(15(9,12)13)2-3-5(8)10-6/h2-3H,1H3
• InChIKey: FKMZBYYOKDMNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-3-(chlorosulfonyl)pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-3-(chlorosulfonyl)pyridine-2-carboxylate
• Synonyms: methyl 6-chloro-3-(chlorosulfonyl)pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD22056459
• PubChem SID: 180670333
• PubChem CID: 73994645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7154256
• LogD (pH = 7.4): 1.7154256
• Log P: 1.7154256
• Molar Refractivity: 55.6147 cm^3
• Polarizability: 22.163143 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.863

Product Information

• Purity: 95%