[1-(4-bromobenzenesulfonyl)piperidin-4-yl]methanol

• ChemBase ID: 43865
• Molecular Formular: C12H16BrNO3S
• Molecular Mass: 334.22934
• Monoisotopic Mass: 333.00342638
• SMILES: S(=O)(=O)(N1CCC(CC1)CO)c1ccc(cc1)Br
• Canonical SMILES: OCC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H16BrNO3S/c13-11-1-3-12(4-2-11)18(16,17)14-7-5-10(9-15)6-8-14/h1-4,10,15H,5-9H2
• InChIKey: AZBDTJVXMGXSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-bromobenzenesulfonyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(4-bromobenzenesulfonyl)piperidin-4-yl]methanol
• Synonyms: {1-[(4-Bromophenyl)sulfonyl]-4-piperidinyl}methanol; {1-[(4-Bromophenyl)sulphonyl]-4-piperidinyl}methanol; 1-[(4-Bromophenyl)sulphonyl]-4-(hydroxymethyl)piperidine

Database IDs

• MDL Number: MFCD08689741
• PubChem SID: 162048628
• PubChem CID: 18526163

CALCULATED PROPERTIES

• Acid pKa: 15.467058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5740417
• LogD (pH = 7.4): 1.5740417
• Log P: 1.5740417
• Molar Refractivity: 74.1744 cm^3
• Polarizability: 29.433434 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%