1-(2-chlorobenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 238097
• Molecular Formular: C10H14Cl2N2O2S
• Molecular Mass: 297.20136
• Monoisotopic Mass: 296.01530406
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCNCC1.Cl
• Canonical SMILES: Clc1ccccc1S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C10H13ClN2O2S.ClH/c11-9-3-1-2-4-10(9)16(14,15)13-7-5-12-6-8-13;/h1-4,12H,5-8H2;1H
• InChIKey: AUVCTUBDAGMLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07308366
• PubChem SID: 164294007
• PubChem CID: 16245299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5668991
• LogD (pH = 7.4): 0.89615446
• Log P: 1.094745
• Molar Refractivity: 63.5695 cm^3
• Polarizability: 25.706451 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%
• Salt Data: HCl