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

• ChemBase ID: 248078
• Molecular Formular: C8H12N2O4S
• Molecular Mass: 232.25688
• Monoisotopic Mass: 232.05177787
• SMILES: c1(S(=O)(=O)N(C)C)cc(n(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cn1C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H12N2O4S/c1-9(2)15(13,14)6-4-7(8(11)12)10(3)5-6/h4-5H,1-3H3,(H,11,12)
• InChIKey: XFQAPMOKQJFOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-(dimethylsulfamoyl)-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09052995
• PubChem SID: 164303988
• PubChem CID: 16780490

CALCULATED PROPERTIES

• Acid pKa: 3.3591614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2187994
• LogD (pH = 7.4): -3.505108
• Log P: -0.09222707
• Molar Refractivity: 54.7985 cm^3
• Polarizability: 21.254927 Å^3
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.416

Product Information

• Purity: 95%