3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 239092
• Molecular Formular: C7H10N2O4S
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: c1(c(c([nH]c1C)C(=O)O)C)S(=O)(=O)N
• Canonical SMILES: OC(=O)c1[nH]c(c(c1C)S(=O)(=O)N)C
• InChI: InChI=1S/C7H10N2O4S/c1-3-5(7(10)11)9-4(2)6(3)14(8,12)13/h9H,1-2H3,(H,10,11)(H2,8,12,13)
• InChIKey: BIAYXESWCZVSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 3,5-dimethyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22378677
• PubChem SID: 164295002
• PubChem CID: 71756331

CALCULATED PROPERTIES

• Acid pKa: 3.46524
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0753443
• LogD (pH = 7.4): -3.43623
• Log P: -0.050272558
• Molar Refractivity: 50.2993 cm^3
• Polarizability: 19.376652 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -0.023

Product Information

• Purity: 95%