[1-(4-bromobenzenesulfonyl)piperidin-3-yl]methanol

• ChemBase ID: 43507
• Molecular Formular: C12H16BrNO3S
• Molecular Mass: 334.22934
• Monoisotopic Mass: 333.00342638
• SMILES: S(=O)(=O)(N1CC(CO)CCC1)c1ccc(cc1)Br
• Canonical SMILES: OCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H16BrNO3S/c13-11-3-5-12(6-4-11)18(16,17)14-7-1-2-10(8-14)9-15/h3-6,10,15H,1-2,7-9H2
• InChIKey: PLEKJKQHXJCQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-bromobenzenesulfonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(4-bromobenzenesulfonyl)piperidin-3-yl]methanol
• Synonyms: 1-[(4-Bromophenyl)sulphonyl]-3-(hydroxymethyl)piperidine; {1-[(4-Bromophenyl)sulphonyl]piperidin-3-yl}methanol; {1-[(4-Bromophenyl)sulfonyl]-3-piperidinyl}methanol

Database IDs

• MDL Number: MFCD08444025
• PubChem SID: 162048270
• PubChem CID: 18526118

CALCULATED PROPERTIES

• Acid pKa: 15.429002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6155984
• LogD (pH = 7.4): 1.6155984
• Log P: 1.6155984
• Molar Refractivity: 74.0756 cm^3
• Polarizability: 29.433432 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

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

Product Information

• Purity: >95%