1-(2,5-dibromobenzenesulfonyl)piperazine

• ChemBase ID: 231424
• Molecular Formular: C10H12Br2N2O2S
• Molecular Mass: 384.08748
• Monoisotopic Mass: 381.89862263
• SMILES: S(=O)(=O)(c1cc(ccc1Br)Br)N1CCNCC1
• Canonical SMILES: Brc1ccc(cc1S(=O)(=O)N1CCNCC1)Br
• InChI: InChI=1S/C10H12Br2N2O2S/c11-8-1-2-9(12)10(7-8)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: PLWWERSIUUTYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dibromobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2,5-dibromobenzenesulfonyl)piperazine
• Synonyms: 1-(2,5-Dibromo-benzenesulfonyl)-piperazine

Database IDs

• MDL Number: MFCD03968144
• PubChem SID: 164287334
• PubChem CID: 4984184

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36656132
• LogD (pH = 7.4): 1.829615
• Log P: 2.0282056
• Molar Refractivity: 74.0103 cm^3
• Polarizability: 29.673914 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.495

Product Information

• Purity: 95%