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

• ChemBase ID: 256737
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)c1[nH]cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C7H10N2O4S/c1-9(2)14(12,13)5-3-6(7(10)11)8-4-5/h3-4,8H,1-2H3,(H,10,11)
• InChIKey: MZOGCGKXLWGCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09052977
• PubChem SID: 164312647
• PubChem CID: 16780472

CALCULATED PROPERTIES

• Acid pKa: 3.5719895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2382677
• LogD (pH = 7.4): -3.6684237
• Log P: -0.31590313
• Molar Refractivity: 49.9018 cm^3
• Polarizability: 19.51593 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%