1-bromo-3-methanesulfonyl-5-(trifluoromethyl)benzene

• ChemBase ID: 289687
• Molecular Formular: C8H6BrF3O2S
• Molecular Mass: 303.0962496
• Monoisotopic Mass: 301.92239709
• SMILES: FC(c1cc(S(=O)(=O)C)cc(Br)c1)(F)F
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C8H6BrF3O2S/c1-15(13,14)7-3-5(8(10,11)12)2-6(9)4-7/h2-4H,1H3
• InChIKey: XYPYTUQQTPNHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methanesulfonyl-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-3-methanesulfonyl-5-(trifluoromethyl)benzene
• Synonyms: 1-Bromo-3-(methylsulfonyl)-5-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1215205-96-1
• MDL Number: MFCD15143584
• PubChem SID: 180675218
• PubChem CID: 53216986

CALCULATED PROPERTIES

• Acid pKa: 19.674164
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4601555
• LogD (pH = 7.4): 2.4601555
• Log P: 2.4601555
• Molar Refractivity: 53.6581 cm^3
• Polarizability: 20.774832 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%