1-[2-(4-bromobenzenesulfonyl)ethyl]piperidin-3-ol

• ChemBase ID: 275247
• Molecular Formular: C13H18BrNO3S
• Molecular Mass: 348.25592
• Monoisotopic Mass: 347.01907644
• SMILES: S(=O)(=O)(CCN1CC(O)CCC1)c1ccc(cc1)Br
• Canonical SMILES: OC1CCCN(C1)CCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H18BrNO3S/c14-11-3-5-13(6-4-11)19(17,18)9-8-15-7-1-2-12(16)10-15/h3-6,12,16H,1-2,7-10H2
• InChIKey: JHCOLXLVDVLUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromobenzenesulfonyl)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-(4-bromobenzenesulfonyl)ethyl]piperidin-3-ol
• Synonyms: 1-{2-[(4-bromobenzene)sulfonyl]ethyl}piperidin-3-ol

Database IDs

• MDL Number: MFCD10728648
• PubChem SID: 164331157
• PubChem CID: 53534841

CALCULATED PROPERTIES

• Acid pKa: 14.88641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7727326
• LogD (pH = 7.4): 1.5036025
• Log P: 1.5286032
• Molar Refractivity: 78.7104 cm^3
• Polarizability: 31.610935 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.887

Product Information

• Purity: 95%