4-(ethylsulfamoyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 256820
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C7H10N2O4S/c1-2-9-14(12,13)5-3-6(7(10)11)8-4-5/h3-4,8-9H,2H2,1H3,(H,10,11)
• InChIKey: ILRDTJQMQHTCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(ethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-[(ethylamino)sulfonyl]-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09052902
• PubChem SID: 164312730
• PubChem CID: 16780397

CALCULATED PROPERTIES

• Acid pKa: 3.5720925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1050444
• LogD (pH = 7.4): -3.5359502
• Log P: -0.18277125
• Molar Refractivity: 49.7537 cm^3
• Polarizability: 19.516008 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%