2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}phenol

• ChemBase ID: 234179
• Molecular Formular: C17H17F3N2O3S
• Molecular Mass: 386.3886896
• Monoisotopic Mass: 386.09119807
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O3S/c18-17(19,20)13-5-1-4-8-16(13)26(24,25)22-11-9-21(10-12-22)14-6-2-3-7-15(14)23/h1-8,23H,9-12H2
• InChIKey: HLNCMWRUUKAQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}phenol
• IUPAC Traditional name: 2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}phenol
• Synonyms: 2-(4-{[2-(trifluoromethyl)phenyl]sulfonyl}piperazin-1-yl)phenol

Database IDs

• MDL Number: MFCD04639671
• PubChem SID: 164290089
• PubChem CID: 2423774

CALCULATED PROPERTIES

• Acid pKa: 10.19794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3391054
• LogD (pH = 7.4): 3.3384635
• Log P: 3.3391516
• Molar Refractivity: 92.5125 cm^3
• Polarizability: 34.74319 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%