1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 10985
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(N1C(CCC1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14)
• InChIKey: JUSWZYFYLXTMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Benzenesulfonylpyrrolidine-2-carboxylic acid; 1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 88425-47-2
• MDL Number: MFCD00579687
• PubChem SID: 160974292
• PubChem CID: 2837293

CALCULATED PROPERTIES

• Acid pKa: 3.0740128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2723064
• LogD (pH = 7.4): -2.3427525
• Log P: 1.1223658
• Molar Refractivity: 61.3802 cm^3
• Polarizability: 24.67275 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.623

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%