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

• ChemBase ID: 278663
• Molecular Formular: C8H12N2O5S
• Molecular Mass: 248.25628
• Monoisotopic Mass: 248.04669249
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C8H12N2O5S/c1-15-3-2-10-16(13,14)6-4-7(8(11)12)9-5-6/h4-5,9-10H,2-3H2,1H3,(H,11,12)
• InChIKey: DTWHJKXEPGNCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09052935
• PubChem SID: 164334573
• PubChem CID: 16780430

CALCULATED PROPERTIES

• Acid pKa: 3.5720866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5088336
• LogD (pH = 7.4): -3.9397478
• Log P: -0.5865547
• Molar Refractivity: 56.0486 cm^3
• Polarizability: 22.093128 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.145

Product Information

• Purity: 95%