1-[(E)-2-phenylethenesulfonyl]piperazine

• ChemBase ID: 231404
• Molecular Formular: C12H16N2O2S
• Molecular Mass: 252.33264
• Monoisotopic Mass: 252.09324876
• SMILES: S(=O)(=O)(N1CCNCC1)/C=C/c1ccccc1
• Canonical SMILES: O=S(=O)(N1CCNCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C12H16N2O2S/c15-17(16,14-9-7-13-8-10-14)11-6-12-4-2-1-3-5-12/h1-6,11,13H,7-10H2/b11-6+
• InChIKey: RKZQNDSKKYMCBA-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-phenylethenesulfonyl]piperazine
• IUPAC Traditional name: 1-[(E)-2-phenylethenesulfonyl]piperazine
• Synonyms: 1-(2-Phenyl-ethenesulfonyl)-piperazine

Database IDs

• MDL Number: MFCD03968050
• PubChem SID: 164287314
• PubChem CID: 5893769

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.95001173
• LogD (pH = 7.4): 0.5130595
• Log P: 0.7116611
• Molar Refractivity: 68.5412 cm^3
• Polarizability: 27.313091 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.834

Product Information

• Purity: 95%