2-oxo-2H-chromen-7-yl trifluoromethanesulfonate

• ChemBase ID: 165003
• Molecular Formular: C10H5F3O5S
• Molecular Mass: 294.2039096
• Monoisotopic Mass: 293.98097892
• SMILES: c1(ccc2c(c1)oc(=O)cc2)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C10H5F3O5S/c11-10(12,13)19(15,16)18-7-3-1-6-2-4-9(14)17-8(6)5-7/h1-5H
• InChIKey: RHZZAJVDTLUWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl trifluoromethanesulfonate
• IUPAC Traditional name: 2-oxochromen-7-yl trifluoromethanesulfonate
• Synonyms: 1,1,1-Trifluoro-methanesulfonic Acid 2-Oxo-2H-1-benzopyran-7-yl Ester; 7-Coumaryl Triflate

Database IDs

• CAS Number: 108530-10-5
• PubChem SID: 162259136
• PubChem CID: 13704479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.99407
• LogD (pH = 7.4): 2.99407
• Log P: 2.99407
• Molar Refractivity: 56.7324 cm^3
• Polarizability: 22.120247 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Tan to Pale Yellow Solid
• Melting Point: 78-80°C

Safety Information

• Storage Condition: Refrigerator