1-(4-bromobenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 231349
• Molecular Formular: C10H14BrClN2O2S
• Molecular Mass: 341.65236
• Monoisotopic Mass: 339.96478838
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)Br.Cl
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C10H13BrN2O2S.ClH/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: IDQNGWHEYSOBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-bromobenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(4-bromophenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD03028854
• PubChem SID: 164287259
• PubChem CID: 43810385

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

Physical Property

• Hydrophobicity(logP): 2.132

Product Information

• Purity: 95%
• Salt Data: HCl