1-(2,6-dichlorobenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 239573
• Molecular Formular: C10H13Cl3N2O2S
• Molecular Mass: 331.64642
• Monoisotopic Mass: 329.97633171
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)N1CCNCC1.Cl
• Canonical SMILES: Clc1cccc(c1S(=O)(=O)N1CCNCC1)Cl.Cl
• InChI: InChI=1S/C10H12Cl2N2O2S.ClH/c11-8-2-1-3-9(12)10(8)17(15,16)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H
• InChIKey: SZCONCCITRWVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorobenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,6-dichlorobenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(2,6-dichlorophenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD07289054
• PubChem SID: 164295483
• PubChem CID: 16246047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.03714606
• LogD (pH = 7.4): 1.5001993
• Log P: 1.6987897
• Molar Refractivity: 68.3743 cm^3
• Polarizability: 27.669138 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%
• Salt Data: HCl