2-chloro-1-[4-(3-chloro-4-fluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251545
• Molecular Formular: C12H13Cl2FN2O3S
• Molecular Mass: 355.2126232
• Monoisotopic Mass: 354.00079687
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H13Cl2FN2O3S/c13-8-12(18)16-3-5-17(6-4-16)21(19,20)9-1-2-11(15)10(14)7-9/h1-2,7H,3-6,8H2
• InChIKey: NVWCSOOQJRVBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(3-chloro-4-fluorobenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(3-chloro-4-fluorobenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(3-chloro-4-fluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD08691087
• PubChem SID: 164307455
• PubChem CID: 16226895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3847331
• LogD (pH = 7.4): 1.3847331
• Log P: 1.3847331
• Molar Refractivity: 78.105 cm^3
• Polarizability: 30.824198 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.333

Product Information

• Purity: 95%