(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate

C10H7F3O5S — CID 22218239

IUPAC(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
SMILESO=C1CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C10H7F3O5S/c11-10(12,13)19(15,16)18-6-1-2-9-7(5-6)8(14)3-4-17-9/h1-2,5H,3-4H2
InChIKeyLOZQGDRCFOGGLE-UHFFFAOYSA-N
MW296.22 g/mol
LogP1.88
Rot. Bonds2

About (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate

(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate (PubChem CID 22218239) has the molecular formula C10H7F3O5S and a molecular weight of 296.22 g/mol. Its IUPAC name is (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
PubChem CID22218239
Molecular FormulaC10H7F3O5S
Molecular Weight296.22 g/mol
Exact Mass296.00
IUPAC Name(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
SMILESO=C1CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C10H7F3O5S/c11-10(12,13)19(15,16)18-6-1-2-9-7(5-6)8(14)3-4-17-9/h1-2,5H,3-4H2
InChIKeyLOZQGDRCFOGGLE-UHFFFAOYSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate?
The IUPAC name of (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate (CID 22218239) is (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate is O=C1CCOc2ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate?
The InChIKey is LOZQGDRCFOGGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O5S/c11-10(12,13)19(15,16)18-6-1-2-9-7(5-6)8(14)3-4-17-9/h1-2,5H,3-4H2.
What are the key properties of (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate?
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate has a molecular weight of 296.22 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 22218239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).