1-(4-bromobenzenesulfonyl)piperidine

• ChemBase ID: 89970
• Molecular Formular: C11H14BrNO2S
• Molecular Mass: 304.20336
• Monoisotopic Mass: 302.99286169
• SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCCCC1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C11H14BrNO2S/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2
• InChIKey: AVWJTUSLSQWCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)piperidine
• Synonyms: 1-(4-BROMOPHENYLSULFONYL)PIPERIDINE; 1-[(4-Bromophenyl)sulphonyl]piperidine 98%

Database IDs

• CAS Number: 834-66-2
• MDL Number: MFCD00194753
• PubChem SID: 162076825
• PubChem CID: 95051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6457474
• LogD (pH = 7.4): 2.6457474
• Log P: 2.6457474
• Molar Refractivity: 67.7741 cm^3
• Polarizability: 26.924822 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%