4-[(carboxymethyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 255279
• Molecular Formular: C8H10N2O6S
• Molecular Mass: 262.2398
• Monoisotopic Mass: 262.02595705
• SMILES: c1(S(=O)(=O)NCC(=O)O)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cc(n(c1)C)C(=O)O
• InChI: InChI=1S/C8H10N2O6S/c1-10-4-5(2-6(10)8(13)14)17(15,16)9-3-7(11)12/h2,4,9H,3H2,1H3,(H,11,12)(H,13,14)
• InChIKey: UCNDAZLAPUJWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carboxymethyl)sulfamoyl]-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(carboxymethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-{[(carboxymethyl)amino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09971515
• PubChem SID: 164311189
• PubChem CID: 28819213

CALCULATED PROPERTIES

• Acid pKa: 2.6244292
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.680017
• LogD (pH = 7.4): -7.751787
• Log P: -0.83791983
• Molar Refractivity: 55.9864 cm^3
• Polarizability: 21.97376 Å^3
• Polar Surface Area: 125.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.124

Product Information

• Purity: 95%