4-[(3-chloro-4-methoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 274230
• Molecular Formular: C12H11ClN2O5S
• Molecular Mass: 330.74414
• Monoisotopic Mass: 330.00772014
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NS(=O)(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H11ClN2O5S/c1-20-11-3-2-7(4-9(11)13)15-21(18,19)8-5-10(12(16)17)14-6-8/h2-6,14-15H,1H3,(H,16,17)
• InChIKey: NGEUBLTVGAUUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD13361070
• PubChem SID: 164330140
• PubChem CID: 28522338

CALCULATED PROPERTIES

• Acid pKa: 3.57179
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3612214
• LogD (pH = 7.4): -1.9925008
• Log P: 1.5647527
• Molar Refractivity: 76.0507 cm^3
• Polarizability: 29.84767 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%