1-(4-bromo-2-chlorobenzenesulfonyl)piperazine

• ChemBase ID: 232781
• Molecular Formular: C10H12BrClN2O2S
• Molecular Mass: 339.63648
• Monoisotopic Mass: 337.94913831
• SMILES: S(=O)(=O)(c1c(cc(cc1)Br)Cl)N1CCNCC1
• Canonical SMILES: Brc1ccc(c(c1)Cl)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H12BrClN2O2S/c11-8-1-2-10(9(12)7-8)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: VGNMMLAYLPUGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-chlorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-bromo-2-chlorobenzenesulfonyl)piperazine
• Synonyms: 1-[(4-bromo-2-chlorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD04625520
• PubChem SID: 164288691
• PubChem CID: 2405262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20185348
• LogD (pH = 7.4): 1.6649071
• Log P: 1.8634976
• Molar Refractivity: 71.1923 cm^3
• Polarizability: 28.63268 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.545

Product Information

• Purity: 95%