1-(1,2-dichloro-2-phenylethenesulfonyl)piperazine

• ChemBase ID: 246727
• Molecular Formular: C12H14Cl2N2O2S
• Molecular Mass: 321.22276
• Monoisotopic Mass: 320.01530406
• SMILES: S(=O)(=O)(/C(=C(/c1ccccc1)\Cl)/Cl)N1CCNCC1
• Canonical SMILES: Cl/C(=C(\c1ccccc1)/Cl)/S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H14Cl2N2O2S/c13-11(10-4-2-1-3-5-10)12(14)19(17,18)16-8-6-15-7-9-16/h1-5,15H,6-9H2
• InChIKey: KNOPMIUVPFCVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-dichloro-2-phenylethenesulfonyl)piperazine
• IUPAC Traditional name: 1-(1,2-dichloro-2-phenylethenesulfonyl)piperazine
• Synonyms: 1-(1,2-dichloro-2-phenylethenesulfonyl)piperazine

Database IDs

• PubChem SID: 164302637
• PubChem CID: 71758060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.618706
• LogD (pH = 7.4): 2.081735
• Log P: 2.28031
• Molar Refractivity: 76.6515 cm^3
• Polarizability: 31.06508 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%