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

• ChemBase ID: 232742
• Molecular Formular: C12H14BrNO4S
• Molecular Mass: 348.21286
• Monoisotopic Mass: 346.98269093
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNO4S/c13-9-4-6-10(7-5-9)19(17,18)14-8-2-1-3-11(14)12(15)16/h4-7,11H,1-3,8H2,(H,15,16)
• InChIKey: BFYXCFKAZNUOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01925606
• PubChem SID: 164288652
• PubChem CID: 2770158

CALCULATED PROPERTIES

• Acid pKa: 2.555523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50890523
• LogD (pH = 7.4): -1.173253
• Log P: 2.3356872
• Molar Refractivity: 73.604 cm^3
• Polarizability: 29.438679 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.045

Product Information

• Purity: 95%