1-[4-(trifluoromethoxy)benzenesulfonyl]piperazine hydrochloride

• ChemBase ID: 260236
• Molecular Formular: C11H14ClF3N2O3S
• Molecular Mass: 346.7536696
• Monoisotopic Mass: 346.03657566
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(OC(F)(F)F)cc1.Cl
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C11H13F3N2O3S.ClH/c12-11(13,14)19-9-1-3-10(4-2-9)20(17,18)16-7-5-15-6-8-16;/h1-4,15H,5-8H2;1H
• InChIKey: NSFPNCRFKPYQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)benzenesulfonyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)benzenesulfonyl]piperazine hydrochloride
• Synonyms: 1-{[4-(trifluoromethoxy)benzene]sulfonyl}piperazine hydrochloride

Database IDs

• MDL Number: MFCD12197357
• PubChem SID: 164316146
• PubChem CID: 45791524

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26016727
• LogD (pH = 7.4): 1.7232212
• Log P: 1.9218119
• Molar Refractivity: 61.835 cm^3
• Polarizability: 25.789047 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%