4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 250452
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)c1[nH]cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C9H12N2O4S/c12-9(13)8-5-7(6-10-8)16(14,15)11-3-1-2-4-11/h5-6,10H,1-4H2,(H,12,13)
• InChIKey: SEXGWTLWMPYETM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(pyrrolidin-1-ylsulfonyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07346345
• PubChem SID: 164306362
• PubChem CID: 7131113

CALCULATED PROPERTIES

• Acid pKa: 3.571962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8324965
• LogD (pH = 7.4): -3.2626328
• Log P: 0.089894325
• Molar Refractivity: 57.4428 cm^3
• Polarizability: 22.444935 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%