1-(4-methylbenzenesulfonyl)piperazine

• ChemBase ID: 11594
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H16N2O2S/c1-10-2-4-11(5-3-10)16(14,15)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3
• InChIKey: VHFDYFUMWJSVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperazine
• Synonyms: 1-tosylpiperazine; 1-(Toluene-4-sulfonyl)-piperazine; 1-[(4-methylphenyl)sulfonyl]piperazine

Database IDs

• CAS Number: 27106-51-0
• MDL Number: MFCD02018961
• PubChem SID: 160974901
• PubChem CID: 704295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6575229
• LogD (pH = 7.4): 0.80553097
• Log P: 1.0041218
• Molar Refractivity: 63.8059 cm^3
• Polarizability: 25.533024 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.207

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%