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

• ChemBase ID: 274171
• Molecular Formular: C13H18BrNO3S
• Molecular Mass: 348.25592
• Monoisotopic Mass: 347.01907644
• SMILES: S(=O)(=O)(CCN1CCC(CC1)O)c1ccc(cc1)Br
• Canonical SMILES: OC1CCN(CC1)CCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C13H18BrNO3S/c14-11-1-3-13(4-2-11)19(17,18)10-9-15-7-5-12(16)6-8-15/h1-4,12,16H,5-10H2
• InChIKey: GCSFWYZYIYSMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10591663
• PubChem SID: 164330081
• PubChem CID: 25536654

CALCULATED PROPERTIES

• Acid pKa: 15.179246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3782992
• LogD (pH = 7.4): 1.0501996
• Log P: 1.0712004
• Molar Refractivity: 78.9312 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: 117 - 119°C
• Hydrophobicity(logP): 0.964

Product Information

• Purity: 95%