1-[3,5-bis(trifluoromethyl)benzenesulfonyl]piperazine hydrochloride

• ChemBase ID: 232779
• Molecular Formular: C12H13ClF6N2O2S
• Molecular Mass: 398.7522392
• Monoisotopic Mass: 398.02904567
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.Cl
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)S(=O)(=O)N1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C12H12F6N2O2S.ClH/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)23(21,22)20-3-1-19-2-4-20;/h5-7,19H,1-4H2;1H
• InChIKey: LREFTIFOIBSXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)benzenesulfonyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)benzenesulfonyl]piperazine hydrochloride
• Synonyms: 1-{[3,5-bis(trifluoromethyl)phenyl]sulfonyl}piperazine hydrochloride

Database IDs

• CAS Number: 97630-12-1
• MDL Number: MFCD01755933
• PubChem SID: 164288689
• PubChem CID: 3024952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5847526
• LogD (pH = 7.4): 2.0478065
• Log P: 2.2463973
• Molar Refractivity: 70.7121 cm^3
• Polarizability: 26.55154 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.035

Product Information

• Purity: 95%
• Salt Data: HCl