6-bromonaphthalen-2-yl trifluoromethanesulfonate

• ChemBase ID: 94848
• Molecular Formular: C11H6BrF3O3S
• Molecular Mass: 355.1277496
• Monoisotopic Mass: 353.91731171
• SMILES: Brc1ccc2c(c1)ccc(c2)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C11H6BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1-6H
• InChIKey: FRNRXKFDZXFNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromonaphthalen-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 6-bromonaphthalen-2-yl trifluoromethanesulfonate
• Synonyms: 6-Bromo-2-naphthyl trifluoromethanesulphonate

Database IDs

• CAS Number: 151600-02-1
• MDL Number: MFCD03093642
• PubChem SID: 162081502
• PubChem CID: 15311216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9421854
• LogD (pH = 7.4): 4.9421854
• Log P: 4.9421854
• Molar Refractivity: 65.3148 cm^3
• Polarizability: 26.874125 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant