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

• ChemBase ID: 279252
• Molecular Formular: C8H12N2O5S
• Molecular Mass: 248.25628
• Monoisotopic Mass: 248.04669249
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)NCC(O)C
• Canonical SMILES: CC(CNS(=O)(=O)c1c[nH]c(c1)C(=O)O)O
• InChI: InChI=1S/C8H12N2O5S/c1-5(11)3-10-16(14,15)6-2-7(8(12)13)9-4-6/h2,4-5,9-11H,3H2,1H3,(H,12,13)
• InChIKey: IJMUUZBETXVREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12184109
• PubChem SID: 164335162
• PubChem CID: 43499068

CALCULATED PROPERTIES

• Acid pKa: 3.5720859
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.7353857
• LogD (pH = 7.4): -4.166301
• Log P: -0.8131062
• Molar Refractivity: 55.7162 cm^3
• Polarizability: 22.027216 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.308

Product Information

• Purity: 95%