4-[(2-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 258021
• Molecular Formular: C11H9FN2O4S
• Molecular Mass: 284.2635632
• Monoisotopic Mass: 284.026706
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)Nc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1NS(=O)(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C11H9FN2O4S/c12-8-3-1-2-4-9(8)14-19(17,18)7-5-10(11(15)16)13-6-7/h1-6,13-14H,(H,15,16)
• InChIKey: BFEAVAWQXNXRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[(2-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-{[(2-fluorophenyl)amino]sulfonyl}-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09052655
• PubChem SID: 164313931
• PubChem CID: 16780152

CALCULATED PROPERTIES

• Acid pKa: 3.5718403
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6621902
• LogD (pH = 7.4): -2.1492655
• Log P: 1.2610812
• Molar Refractivity: 64.9991 cm^3
• Polarizability: 25.113811 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%