1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]piperazine

• ChemBase ID: 233481
• Molecular Formular: C11H12ClF3N2O2S
• Molecular Mass: 328.7383896
• Monoisotopic Mass: 328.02601097
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C11H12ClF3N2O2S/c12-10-2-1-8(7-9(10)11(13,14)15)20(18,19)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2
• InChIKey: RXZYZWZTSFNUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]piperazine
• IUPAC Traditional name: 1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]piperazine
• Synonyms: 1-{[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}piperazine

Database IDs

• MDL Number: MFCD04629611
• PubChem SID: 164289391
• PubChem CID: 2443160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31094882
• LogD (pH = 7.4): 1.7740028
• Log P: 1.9725935
• Molar Refractivity: 69.5432 cm^3
• Polarizability: 27.009815 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 295°C
• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%