1-(benzenesulfonyl)piperazine

• ChemBase ID: 26229
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C10H14N2O2S/c13-15(14,10-4-2-1-3-5-10)12-8-6-11-7-9-12/h1-5,11H,6-9H2
• InChIKey: NANQJUFFKXWVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(benzenesulfonyl)piperazine
• Synonyms: 1-Benzenesulfonyl-piperazine; 1-(Phenylsulfonyl)piperazine; 1-(Phenylsulphonyl)piperazine

Database IDs

• CAS Number: 14172-55-5
• MDL Number: MFCD02182804
• PubChem SID: 160989536
• PubChem CID: 808712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1709443
• LogD (pH = 7.4): 0.29210958
• Log P: 0.49070036
• Molar Refractivity: 58.7647 cm^3
• Polarizability: 23.771204 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.091

Safety Information

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

Product Information

• Purity: 95+%