1-(4-bromophenyl)-4-(ethanesulfonyl)piperazine

• ChemBase ID: 290443
• Molecular Formular: C12H17BrN2O2S
• Molecular Mass: 333.24458
• Monoisotopic Mass: 332.01941079
• SMILES: O=S(=O)(N1CCN(c2ccc(Br)cc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H17BrN2O2S/c1-2-18(16,17)15-9-7-14(8-10-15)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3
• InChIKey: DPGNULCSJLDVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-(ethanesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-bromophenyl)-4-(ethanesulfonyl)piperazine
• Synonyms: 1-(4-Bromophenyl)-4-(ethylsulfonyl)piperazine

Database IDs

• CAS Number: 1221658-67-8
• PubChem SID: 180675974
• PubChem CID: 53216213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9279609
• LogD (pH = 7.4): 1.9280906
• Log P: 1.9280922
• Molar Refractivity: 76.9041 cm^3
• Polarizability: 29.947874 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%