1-(4-bromophenyl)-4-methanesulfonylpiperazine

• ChemBase ID: 290442
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: O=S(=O)(N1CCN(c2ccc(Br)cc2)CC1)C
• Canonical SMILES: Brc1ccc(cc1)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H15BrN2O2S/c1-17(15,16)14-8-6-13(7-9-14)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3
• InChIKey: OYUQGGGGXSYBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-methanesulfonylpiperazine
• IUPAC Traditional name: 1-(4-bromophenyl)-4-methanesulfonylpiperazine
• Synonyms: 1-(4-Bromophenyl)-4-(methylsulfonyl)piperazine

Database IDs

• CAS Number: 357647-98-4
• PubChem SID: 180675973
• PubChem CID: 21919384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4189637
• LogD (pH = 7.4): 1.4190934
• Log P: 1.419095
• Molar Refractivity: 72.0317 cm^3
• Polarizability: 28.131847 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%