1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]piperidine

• ChemBase ID: 100116
• Molecular Formular: C12H13BrF3NO2S
• Molecular Mass: 372.2013296
• Monoisotopic Mass: 370.98024632
• SMILES: O=S(=O)(N1CCCCC1)c1cc(cc(c1)Br)C(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C12H13BrF3NO2S/c13-10-6-9(12(14,15)16)7-11(8-10)20(18,19)17-4-2-1-3-5-17/h6-8H,1-5H2
• InChIKey: SCFQDFCQNPMZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC Traditional name: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]piperidine
• Synonyms: 1-((3-Bromo-5-(trifluoromethyl)phenyl)sulfonyl)piperidine; 1-{[3-Bromo-5-(trifluoromethyl)phenyl]sulphonyl}piperidine; 3-Bromo-5-(piperidin-1-ylsulphonyl)benzotrifluoride

Database IDs

• CAS Number: 951884-69-8
• MDL Number: MFCD09801013
• PubChem SID: 162086389
• PubChem CID: 26986229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.523596
• LogD (pH = 7.4): 3.523596
• Log P: 3.523596
• Molar Refractivity: 73.7478 cm^3
• Polarizability: 28.366003 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%