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

• ChemBase ID: 39641
• Molecular Formular: C11H12ClNO4S
• Molecular Mass: 289.73528
• Monoisotopic Mass: 289.01755655
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C11H12ClNO4S/c12-8-4-1-2-6-10(8)18(16,17)13-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7H2,(H,14,15)
• InChIKey: FOXDUESWMSWDKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00172807
• PubChem SID: 161002948
• PubChem CID: 2765065

CALCULATED PROPERTIES

• Acid pKa: 2.9556127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77644473
• LogD (pH = 7.4): -1.7532189
• Log P: 1.7264105
• Molar Refractivity: 66.185 cm^3
• Polarizability: 26.643076 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%