1-(2,5-dibromobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 232701
• Molecular Formular: C12H13Br2NO4S
• Molecular Mass: 427.10892
• Monoisotopic Mass: 424.8932029
• SMILES: S(=O)(=O)(c1cc(ccc1Br)Br)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(Br)ccc1Br
• InChI: InChI=1S/C12H13Br2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: RQXUXJDNTNDETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dibromobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dibromobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2,5-dibromophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04619541
• PubChem SID: 164288611
• PubChem CID: 2487661

CALCULATED PROPERTIES

• Acid pKa: 2.5168643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23769987
• LogD (pH = 7.4): -0.87340647
• Log P: 2.6372447
• Molar Refractivity: 81.6368 cm^3
• Polarizability: 32.508755 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%