1-(4-chlorobenzenesulfonyl)piperazine

• ChemBase ID: 14437
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13ClN2O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: CKVKEBVACPUEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)piperazine
• Synonyms: 1-[(4-chlorophenyl)sulfonyl]piperazine; 1-(4-Chloro-benzenesulfonyl)-piperazine

Database IDs

• CAS Number: 16017-53-1
• MDL Number: MFCD00973893
• PubChem SID: 160977744
• PubChem CID: 801806

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: 25.684599 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Partition Coefficient: 0.501
• Hydrophobicity(logP): 1.982

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%