1-(2,3,4-trifluorobenzenesulfonyl)piperazine

• ChemBase ID: 233855
• Molecular Formular: C10H11F3N2O2S
• Molecular Mass: 280.2667496
• Monoisotopic Mass: 280.04933326
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)N1CCNCC1
• Canonical SMILES: Fc1c(F)c(F)ccc1S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C10H11F3N2O2S/c11-7-1-2-8(10(13)9(7)12)18(16,17)15-5-3-14-4-6-15/h1-2,14H,3-6H2
• InChIKey: CQMUVUJEIQGXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trifluorobenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(2,3,4-trifluorobenzenesulfonyl)piperazine
• Synonyms: 1-[(2,3,4-trifluorophenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD04625499
• PubChem SID: 164289765
• PubChem CID: 2405188

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7428375
• LogD (pH = 7.4): 0.7202158
• Log P: 0.9188062
• Molar Refractivity: 59.4139 cm^3
• Polarizability: 23.121674 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%