4-sulfamoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 265362
• Molecular Formular: C5H6N2O4S
• Molecular Mass: 190.17714
• Monoisotopic Mass: 190.00482768
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)N
• Canonical SMILES: OC(=O)c1[nH]cc(c1)S(=O)(=O)N
• InChI: InChI=1S/C5H6N2O4S/c6-12(10,11)3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)(H2,6,10,11)
• InChIKey: DSRIAQJIFHUAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-sulfamoyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-sulfamoyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11167873
• PubChem SID: 164321272
• PubChem CID: 28740523

CALCULATED PROPERTIES

• Acid pKa: 3.572222
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6854029
• LogD (pH = 7.4): -4.1163235
• Log P: -0.7632553
• Molar Refractivity: 40.1084 cm^3
• Polarizability: 15.90494 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.721

Product Information

• Purity: 95%