1-(2-chlorobenzenesulfonyl)piperazine

• ChemBase ID: 43954
• Molecular Formular: C10H13ClN2O2S
• Molecular Mass: 260.74042
• Monoisotopic Mass: 260.03862635
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCNCC1
• Canonical SMILES: Clc1ccccc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H13ClN2O2S/c11-9-3-1-2-4-10(9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8H2
• InChIKey: BVKKRWPRNWNKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)piperazine
• Synonyms: 1-[(2-Chlorophenyl)sulfonyl]piperazine; 1-[(2-Chlorophenyl)sulphonyl]piperazine

Database IDs

• CAS Number: 233261-84-2
• MDL Number: MFCD06351003
• PubChem SID: 162048717
• PubChem CID: 2094181

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: 63 - 66 °C; 63-66°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%