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

• ChemBase ID: 41431
• Molecular Formular: C12H14BrNO4S
• Molecular Mass: 348.21286
• Monoisotopic Mass: 346.98269093
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H14BrNO4S/c13-10-1-3-11(4-2-10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: VMVQMTHMVVRANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(4-bromobenzene)sulfonyl]piperidine-4-carboxylic acid; 1-[(4-Bromophenyl)sulfonyl]-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 203519-01-1
• MDL Number: MFCD02331440
• PubChem SID: 162046194
• PubChem CID: 737843

CALCULATED PROPERTIES

• Acid pKa: 3.4290347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19129224
• LogD (pH = 7.4): -1.5268997
• Log P: 1.868492
• Molar Refractivity: 74.014 cm^3
• Polarizability: 29.438774 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 227 °C; 224-227°C
• Hydrophobicity(logP): 1.876

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%