2-chloro-1-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251445
• Molecular Formular: C12H14ClFN2O3S
• Molecular Mass: 320.7675632
• Monoisotopic Mass: 320.03976922
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H14ClFN2O3S/c13-9-12(17)15-5-7-16(8-6-15)20(18,19)11-3-1-10(14)2-4-11/h1-4H,5-9H2
• InChIKey: NVNPFTFEZGDPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(4-fluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD08444097
• PubChem SID: 164307355
• PubChem CID: 9391802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7806884
• LogD (pH = 7.4): 0.7806884
• Log P: 0.7806884
• Molar Refractivity: 73.3002 cm^3
• Polarizability: 28.830046 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.62

Product Information

• Purity: 95%