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

• ChemBase ID: 256857
• Molecular Formular: C6H8N2O4S
• Molecular Mass: 204.20372
• Monoisotopic Mass: 204.02047775
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C6H8N2O4S/c1-7-13(11,12)4-2-5(6(9)10)8-3-4/h2-3,7-8H,1H3,(H,9,10)
• InChIKey: UNNWTKUDCGCDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09053121
• PubChem SID: 164312767
• PubChem CID: 16780614

CALCULATED PROPERTIES

• Acid pKa: 3.5721054
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4618397
• LogD (pH = 7.4): -3.8927405
• Log P: -0.5395792
• Molar Refractivity: 45.0051 cm^3
• Polarizability: 17.707308 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.103

Product Information

• Purity: 95%