1-(3-chlorobenzenesulfonyl)piperazine

• ChemBase ID: 234030
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13ClN2O2S/c11-9-2-1-3-10(8-9)16(14,15)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2
• InChIKey: BLZOIBGTCWDWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(3-chlorobenzenesulfonyl)piperazine
• Synonyms: 1-[(3-chlorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD05262731
• PubChem SID: 164289940
• PubChem CID: 2106584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56689966
• LogD (pH = 7.4): 0.8961543
• Log P: 1.094745
• Molar Refractivity: 63.5695 cm^3
• Polarizability: 25.681143 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%