4-[(propan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 278658
• Molecular Formular: C8H12N2O4S
• Molecular Mass: 232.25688
• Monoisotopic Mass: 232.05177787
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1c[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C8H12N2O4S/c1-5(2)10-15(13,14)6-3-7(8(11)12)9-4-6/h3-5,9-10H,1-2H3,(H,11,12)
• InChIKey: RQKMAAHKWVENSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(propan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(isopropylsulfamoyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-[(propan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09053259
• PubChem SID: 164334568
• PubChem CID: 16780752

CALCULATED PROPERTIES

• Acid pKa: 3.5720794
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.688482
• LogD (pH = 7.4): -3.1193933
• Log P: 0.23380378
• Molar Refractivity: 54.1725 cm^3
• Polarizability: 21.329735 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%