5-bromo-3-iodopyridin-2-yl trifluoromethanesulfonate

• ChemBase ID: 54504
• Molecular Formular: C6H2BrF3INO3S
• Molecular Mass: 431.9536596
• Monoisotopic Mass: 430.79355859
• SMILES: c1(cnc(c(c1)I)OS(=O)(=O)C(F)(F)F)Br
• Canonical SMILES: Brc1cnc(c(c1)I)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C6H2BrF3INO3S/c7-3-1-4(11)5(12-2-3)15-16(13,14)6(8,9)10/h1-2H
• InChIKey: USVMWSIFPZZPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodopyridin-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 5-bromo-3-iodopyridin-2-yl trifluoromethanesulfonate
• Synonyms: 5-Bromo-3-iodopyridin-2-yl trifluoromethanesulfonate; 5-Bromo-3-iodopyridin-2-yl trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD18374097
• PubChem SID: 162059267
• PubChem CID: 50989400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2584386
• LogD (pH = 7.4): 4.2584386
• Log P: 4.2584386
• Molar Refractivity: 60.3837 cm^3
• Polarizability: 24.828815 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2BrF3INO3S

DETAILS

Sigma Aldrich - ADE000164

Other Notes
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