1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 13014
• Molecular Formular: C11H12FNO4S
• Molecular Mass: 273.2806832
• Monoisotopic Mass: 273.04710709
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C11H12FNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)
• InChIKey: ISYUAFVYETYRPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: N-(4-Fluorobenzenesulphonyl)proline; 1-(4-Fluorobenzenesulphonyl)pyrrolidine-2-carboxylic acid 97%; 1-[(4-Fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylic acid; (R)-1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 910481-87-7
• MDL Number: MFCD00172808
• PubChem SID: 160976321
• PubChem CID: 615038

CALCULATED PROPERTIES

• Acid pKa: 2.9230855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2670691
• LogD (pH = 7.4): -2.2179725
• Log P: 1.2650677
• Molar Refractivity: 61.5966 cm^3
• Polarizability: 24.456785 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C
• Partition Coefficient: 0.963

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%