4-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]morpholine

• ChemBase ID: 99983
• Molecular Formular: C11H11BrF3NO3S
• Molecular Mass: 374.1741496
• Monoisotopic Mass: 372.95951088
• SMILES: Brc1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H11BrF3NO3S/c12-9-5-8(11(13,14)15)6-10(7-9)20(17,18)16-1-3-19-4-2-16/h5-7H,1-4H2
• InChIKey: JSASKMNWLZKWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]morpholine
• IUPAC Traditional name: 4-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]morpholine
• Synonyms: 4-{[3-Bromo-5-(trifluoromethyl)phenyl]sulphonyl}morpholine; 4-((3-Bromo-5-(trifluoromethyl)phenyl)sulfonyl)morpholine

Database IDs

• CAS Number: 951884-77-8
• MDL Number: MFCD09801007
• PubChem SID: 162086229
• PubChem CID: 26986218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4547293
• LogD (pH = 7.4): 2.4547293
• Log P: 2.4547293
• Molar Refractivity: 70.6803 cm^3
• Polarizability: 27.387331 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%