(2-oxochromen-4-yl) trifluoromethanesulfonate

C10H5F3O5S — CID 11000869

IUPAC(2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2o1
InChIInChI=1S/C10H5F3O5S/c11-10(12,13)19(15,16)18-8-5-9(14)17-7-4-2-1-3-6(7)8/h1-5H
InChIKeyLIGSOIHKWHISGT-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.02
Rot. Bonds2

About (2-oxochromen-4-yl) trifluoromethanesulfonate

(2-oxochromen-4-yl) trifluoromethanesulfonate (PubChem CID 11000869) has the molecular formula C10H5F3O5S and a molecular weight of 294.21 g/mol. Its IUPAC name is (2-oxochromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxochromen-4-yl) trifluoromethanesulfonate
PubChem CID11000869
Molecular FormulaC10H5F3O5S
Molecular Weight294.21 g/mol
Exact Mass293.98
IUPAC Name(2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2o1
InChIInChI=1S/C10H5F3O5S/c11-10(12,13)19(15,16)18-8-5-9(14)17-7-4-2-1-3-6(7)8/h1-5H
InChIKeyLIGSOIHKWHISGT-UHFFFAOYSA-N
XLogP2.02
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
4-Hydroxycoumarin
CID 54682930
4-Methylcoumarin
CID 11833
4-Allyloxycoumarin
CID 5133468
7-Methoxy-4-trifluoromethylcoumarin
CID 688586
difluoro(4-methyl-2-oxo-2H-chromen-7-yl)methanesulfonamide
CID 44405190
6-Fluoro-4-hydroxycoumarin
CID 54691406
7-(Sulfooxy)-2H-1-benzopyran-2-one
CID 129659
2-(Trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
CID 2919036
3,4-dimethyl-2-oxo-2H-chromen-7-yl methanesulfonate
CID 2291896
Coumarin sulfonamide
CID 87164598
3-Fluoro-2H-chromen-2-one
CID 367930

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-oxochromen-4-yl) trifluoromethanesulfonate (CID 11000869) is (2-oxochromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-oxochromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-oxochromen-4-yl) trifluoromethanesulfonate is O=c1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2o1.
What is the InChIKey of (2-oxochromen-4-yl) trifluoromethanesulfonate?
The InChIKey is LIGSOIHKWHISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O5S/c11-10(12,13)19(15,16)18-8-5-9(14)17-7-4-2-1-3-6(7)8/h1-5H.
What are the key properties of (2-oxochromen-4-yl) trifluoromethanesulfonate?
(2-oxochromen-4-yl) trifluoromethanesulfonate has a molecular weight of 294.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11000869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).