3-iodo-5-(trifluoromethyl)pyridin-2-yl trifluoromethanesulfonate

• ChemBase ID: 54505
• Molecular Formular: C7H2F6INO3S
• Molecular Mass: 421.0555692
• Monoisotopic Mass: 420.87043125
• SMILES: c1(cnc(c(c1)I)OS(=O)(=O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Ic1cc(cnc1OS(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F6INO3S/c8-6(9,10)3-1-4(14)5(15-2-3)18-19(16,17)7(11,12)13/h1-2H
• InChIKey: AIZAOBDXVQHJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-(trifluoromethyl)pyridin-2-yl trifluoromethanesulfonate
• IUPAC Traditional name: 3-iodo-5-(trifluoromethyl)pyridin-2-yl trifluoromethanesulfonate
• Synonyms: 3-Iodo-5-(trifluoromethyl)pyridin-2-yl trifluoromethanesulfonate; 3-Iodo-5-(trifluoromethyl)pyridin-2-yl trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD18374098
• PubChem SID: 162059268
• PubChem CID: 50989364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.367534
• LogD (pH = 7.4): 4.367534
• Log P: 4.367534
• Molar Refractivity: 58.7346 cm^3
• Polarizability: 23.401217 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H2F6INO3S

DETAILS

Sigma Aldrich - ADE000165

Other Notes
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