methyl 5-sulfamoylpyridine-3-carboxylate

• ChemBase ID: 276052
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cnc1)N
• Canonical SMILES: COC(=O)c1cncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H8N2O4S/c1-13-7(10)5-2-6(4-9-3-5)14(8,11)12/h2-4H,1H3,(H2,8,11,12)
• InChIKey: KIFLDWCIPTZWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382022
• PubChem SID: 164331962
• PubChem CID: 54593989

CALCULATED PROPERTIES

• Acid pKa: 9.17343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6350007
• LogD (pH = 7.4): -0.6413416
• Log P: -0.63491887
• Molar Refractivity: 48.0843 cm^3
• Polarizability: 19.29763 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.191

Product Information

• Purity: 95%