1-(4-bromobenzenesulfonyl)piperazine

• ChemBase ID: 87935
• Molecular Formular: C10H13BrN2O2S
• Molecular Mass: 305.19142
• Monoisotopic Mass: 303.98811067
• SMILES: N1(CCNCC1)S(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13BrN2O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: JIABXBYOURNKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)piperazine
• Synonyms: (4-Bromobenzenesulphonyl)piperazine; 1-((4-Bromophenyl)sulfonyl)piperazine

Database IDs

• CAS Number: 179334-20-4
• MDL Number: MFCD00474647
• PubChem SID: 162074975
• PubChem CID: 712924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4021917
• LogD (pH = 7.4): 1.0608622
• Log P: 1.2594529
• Molar Refractivity: 66.3875 cm^3
• Polarizability: 26.636234 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%