1-(3-bromobenzenesulfonyl)piperazine

• ChemBase ID: 232789
• Molecular Formular: C10H13BrN2O2S
• Molecular Mass: 305.19142
• Monoisotopic Mass: 303.98811067
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13BrN2O2S/c11-9-2-1-3-10(8-9)16(14,15)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
• InChIKey: HFVJTQOHBQUGTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3-bromobenzenesulfonyl)piperazine
• Synonyms: 1-[(3-bromophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD04625517
• PubChem SID: 164288699
• PubChem CID: 2405253

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: 26.636509 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 2.132

Product Information

• Purity: 95%