methyl 2-chloro-5-sulfamoylpyridine-3-carboxylate

• ChemBase ID: 259052
• Molecular Formular: C7H7ClN2O4S
• Molecular Mass: 250.65948
• Monoisotopic Mass: 249.98150539
• SMILES: S(=O)(=O)(c1cc(c(nc1)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1cc(cnc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H7ClN2O4S/c1-14-7(11)5-2-4(15(9,12)13)3-10-6(5)8/h2-3H,1H3,(H2,9,12,13)
• InChIKey: INZLQXFFGGMVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857926
• PubChem SID: 164314962
• PubChem CID: 39870930

CALCULATED PROPERTIES

• Acid pKa: 8.773426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18909803
• LogD (pH = 7.4): 0.17339183
• Log P: 0.18930298
• Molar Refractivity: 53.9504 cm^3
• Polarizability: 21.35122 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%