1-(3,4-dichlorobenzenesulfonyl)piperazine

• ChemBase ID: 251152
• Molecular Formular: C10H12Cl2N2O2S
• Molecular Mass: 295.18548
• Monoisotopic Mass: 293.99965399
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H12Cl2N2O2S/c11-9-2-1-8(7-10(9)12)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
• InChIKey: MBRYMRUOJNZKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3,4-dichlorobenzenesulfonyl)piperazine
• Synonyms: 1-[(3,4-dichlorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD01408852
• PubChem SID: 164307062
• PubChem CID: 2565881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.037145026
• LogD (pH = 7.4): 1.500199
• Log P: 1.6987897
• Molar Refractivity: 68.3743 cm^3
• Polarizability: 27.64878 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 2.575

Product Information

• Purity: 95%