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

• ChemBase ID: 14589
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClNO4S/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: JXMXHRZHMZMBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinecarboxylic acid

Database IDs

• CAS Number: 73096-27-2
• MDL Number: MFCD00172806
• PubChem SID: 160977896
• PubChem CID: 2765064

CALCULATED PROPERTIES

• Acid pKa: 2.9453485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78570694
• LogD (pH = 7.4): -1.75432
• Log P: 1.7264105
• Molar Refractivity: 66.185 cm^3
• Polarizability: 26.621895 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%