1-(5-bromo-2-methoxybenzenesulfonyl)piperidine

• ChemBase ID: 92696
• Molecular Formular: C12H16BrNO3S
• Molecular Mass: 334.22934
• Monoisotopic Mass: 333.00342638
• SMILES: N1(CCCCC1)S(=O)(=O)c1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCCC1)Br
• InChI: InChI=1S/C12H16BrNO3S/c1-17-11-6-5-10(13)9-12(11)18(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: JEBKVIMEQBQNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-methoxybenzenesulfonyl)piperidine
• IUPAC Traditional name: 1-(5-bromo-2-methoxybenzenesulfonyl)piperidine
• Synonyms: 4-Bromo-2-(piperidin-1-ylsulphonyl)anisole 97%

Database IDs

• CAS Number: 295360-83-7
• MDL Number: MFCD02043682
• PubChem SID: 162079394
• PubChem CID: 775749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4880762
• LogD (pH = 7.4): 2.4880762
• Log P: 2.4880762
• Molar Refractivity: 74.2373 cm^3
• Polarizability: 29.487822 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99°C

Safety Information

• Storage Warning: Irritant/Keep Cold