4-[3-(trifluoromethyl)benzenesulfonyl]piperidine hydrochloride

• ChemBase ID: 12313
• Molecular Formular: C12H15ClF3NO2S
• Molecular Mass: 329.7662096
• Monoisotopic Mass: 329.04641207
• SMILES: N1CCC(CC1)S(=O)(=O)c1cc(ccc1)C(F)(F)F.Cl
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)C1CCNCC1.Cl
• InChI: InChI=1S/C12H14F3NO2S.ClH/c13-12(14,15)9-2-1-3-11(8-9)19(17,18)10-4-6-16-7-5-10;/h1-3,8,10,16H,4-7H2;1H
• InChIKey: IVFPOQYLPREKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)benzenesulfonyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[3-(trifluoromethyl)benzenesulfonyl]piperidine hydrochloride
• Synonyms: 4-{[3-(Trifluoromethyl)phenyl]sulfonyl}-piperidine hydrochloride; 4-{3-(Trifluoromethyl)phenyl]sulphonyl}piperidine hydrochloride

Database IDs

• CAS Number: 849035-98-9
• MDL Number: MFCD04039237
• PubChem SID: 160975620
• PubChem CID: 2782725

CALCULATED PROPERTIES

• Acid pKa: 19.960752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4481887
• LogD (pH = 7.4): -0.06786872
• Log P: 1.6395395
• Molar Refractivity: 66.0257 cm^3
• Polarizability: 25.641113 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-232°C(dec); 222-232(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false