1-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperazine hydrochloride

• ChemBase ID: 257865
• Molecular Formular: C11H13Cl2F3N2O2S
• Molecular Mass: 365.1993296
• Monoisotopic Mass: 364.00268869
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCNCC1.Cl
• Canonical SMILES: FC(c1ccc(c(c1)S(=O)(=O)N1CCNCC1)Cl)(F)F.Cl
• InChI: InChI=1S/C11H12ClF3N2O2S.ClH/c12-9-2-1-8(11(13,14)15)7-10(9)20(18,19)17-5-3-16-4-6-17;/h1-2,7,16H,3-6H2;1H
• InChIKey: GABIHZZWUQDCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperazine hydrochloride
• Synonyms: 1-{[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl}piperazine hydrochloride

Database IDs

• MDL Number: MFCD11857772
• PubChem SID: 164313775
• PubChem CID: 43810727

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31094936
• LogD (pH = 7.4): 1.7740029
• Log P: 1.9725935
• Molar Refractivity: 69.5432 cm^3
• Polarizability: 27.017443 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%