1-(4-bromobenzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 228486
• Molecular Formular: C12H14BrNO4S
• Molecular Mass: 348.21286
• Monoisotopic Mass: 346.98269093
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)
• InChIKey: RPDNOGDHYBUAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-Bromo-benzenesulfonyl)-piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02655932
• PubChem SID: 164284396
• PubChem CID: 2770157

CALCULATED PROPERTIES

• Acid pKa: 2.9916265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44580218
• LogD (pH = 7.4): -1.451178
• Log P: 2.0243995
• Molar Refractivity: 73.86 cm^3
• Polarizability: 29.43877 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.603

Product Information

• Purity: 95%