1-methyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 252115
• Molecular Formular: C6H8N2O4S
• Molecular Mass: 204.20372
• Monoisotopic Mass: 204.02047775
• SMILES: c1(S(=O)(=O)N)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O4S/c1-8-3-4(13(7,11)12)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)(H2,7,11,12)
• InChIKey: NIXPJSDXYCVAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-sulfamoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-sulfamoylpyrrole-2-carboxylic acid
• Synonyms: 4-(aminosulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD08239629
• PubChem SID: 164308025
• PubChem CID: 9167375

CALCULATED PROPERTIES

• Acid pKa: 3.3593938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.665937
• LogD (pH = 7.4): -3.9530687
• Log P: -0.5395792
• Molar Refractivity: 45.0051 cm^3
• Polarizability: 17.63435 Å^3
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.345

Product Information

• Purity: 95%