1-(3-bromo-4-methylbenzenesulfonyl)piperidine

• ChemBase ID: 810450
• Molecular Formular: C12H16BrNO2S
• Molecular Mass: 318.22994
• Monoisotopic Mass: 317.00851176
• SMILES: C1CCN(CC1)S(=O)(=O)c1cc(c(cc1)C)Br
• Canonical SMILES: Cc1ccc(cc1Br)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H16BrNO2S/c1-10-5-6-11(9-12(10)13)17(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: OAJCSDNGGCUYRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methylbenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(3-bromo-4-methylbenzenesulfonyl)piperidine
• Synonyms: 1-(3-BROMO-4-METHYLPHENYLSULFONYL)PIPERIDINE

Database IDs

• CAS Number: 850429-73-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.159169
• LogD (pH = 7.4): 3.159169
• Log P: 3.159169
• Molar Refractivity: 72.8153 cm^3
• Polarizability: 28.672552 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%