(5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate

C11H7F3O6S — CID 10567970

IUPAC(5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESCOc1cccc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C11H7F3O6S/c1-18-6-3-2-4-7-10(6)8(5-9(15)19-7)20-21(16,17)11(12,13)14/h2-5H,1H3
InChIKeyMDSVEYVLXRKECF-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.03
Rot. Bonds3

About (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate

(5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate (PubChem CID 10567970) has the molecular formula C11H7F3O6S and a molecular weight of 324.23 g/mol. Its IUPAC name is (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate
PubChem CID10567970
Molecular FormulaC11H7F3O6S
Molecular Weight324.23 g/mol
Exact Mass323.99
IUPAC Name(5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESCOc1cccc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C11H7F3O6S/c1-18-6-3-2-4-7-10(6)8(5-9(15)19-7)20-21(16,17)11(12,13)14/h2-5H,1H3
InChIKeyMDSVEYVLXRKECF-UHFFFAOYSA-N
XLogP2.03
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5,7-Dimethoxycoumarin
CID 2775
Auraptene
CID 1550607
Methylumbelliferone
CID 10748
Esuprone
CID 65827
4-Methylumbelliferyl acetate
CID 366
7-Ethoxycoumarin
CID 35703
7-Hydroxy-4-trifluoromethylcoumarin
CID 5375667
7-Methoxy-4-methylcoumarin
CID 390807
5-Geranyloxy-7-methoxycoumarin
CID 6441377
Umbelliprenin
CID 1781413
7-Benzyloxy-4-trifluoromethylcoumarin
CID 848780
7-Ethoxy-4-methylcoumarin
CID 66595

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate (CID 10567970) is (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate is COc1cccc2oc(=O)cc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
The InChIKey is MDSVEYVLXRKECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O6S/c1-18-6-3-2-4-7-10(6)8(5-9(15)19-7)20-21(16,17)11(12,13)14/h2-5H,1H3.
What are the key properties of (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
(5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate has a molecular weight of 324.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-oxochromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10567970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).