1-(2,5-dichlorobenzenesulfonyl)piperazine

• ChemBase ID: 26781
• Molecular Formular: C10H12Cl2N2O2S
• Molecular Mass: 295.18548
• Monoisotopic Mass: 293.99965399
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)N1CCNCC1
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N1CCNCC1)Cl
• InChI: InChI=1S/C10H12Cl2N2O2S/c11-8-1-2-9(12)10(7-8)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: OZYYUZYHDXJSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2,5-dichlorobenzenesulfonyl)piperazine
• Synonyms: 1-[(2,5-Dichlorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD03444521
• PubChem SID: 160990088
• PubChem CID: 3734885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.037145544
• LogD (pH = 7.4): 1.5001992
• Log P: 1.6987897
• Molar Refractivity: 68.3743 cm^3
• Polarizability: 27.639217 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false