1-(2-bromobenzenesulfonyl)piperazine

• ChemBase ID: 234307
• Molecular Formular: C10H13BrN2O2S
• Molecular Mass: 305.19142
• Monoisotopic Mass: 303.98811067
• SMILES: S(=O)(=O)(c1c(Br)cccc1)N1CCNCC1
• Canonical SMILES: Brc1ccccc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13BrN2O2S/c11-9-3-1-2-4-10(9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: AGJSBLNVOSCJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2-bromobenzenesulfonyl)piperazine
• Synonyms: 1-[(2-bromophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD05267729
• PubChem SID: 164290217
• PubChem CID: 2098016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4021913
• LogD (pH = 7.4): 1.0608624
• Log P: 1.2594529
• Molar Refractivity: 66.3875 cm^3
• Polarizability: 26.64134 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%