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

• ChemBase ID: 232754
• Molecular Formular: C11H12BrNO4S
• Molecular Mass: 334.18628
• Monoisotopic Mass: 332.96704087
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrNO4S/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: ORZCOQODYMJAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-bromophenyl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00172810
• PubChem SID: 164288664
• PubChem CID: 2765073

CALCULATED PROPERTIES

• Acid pKa: 2.4451866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0385209
• LogD (pH = 7.4): -1.6223434
• Log P: 1.8911184
• Molar Refractivity: 69.003 cm^3
• Polarizability: 27.634504 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%