(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate

C11H9F3O5S — CID 155625221

IUPAC(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)OCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F3O5S/c1-17-7-2-3-8-9(4-5-18-10(8)6-7)19-20(15,16)11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyAAJSPUVDBIKECT-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.29
Rot. Bonds3

About (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate

(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate (PubChem CID 155625221) has the molecular formula C11H9F3O5S and a molecular weight of 310.25 g/mol. Its IUPAC name is (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
PubChem CID155625221
Molecular FormulaC11H9F3O5S
Molecular Weight310.25 g/mol
Exact Mass310.01
IUPAC Name(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)OCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H9F3O5S/c1-17-7-2-3-8-9(4-5-18-10(8)6-7)19-20(15,16)11(12,13)14/h2-4,6H,5H2,1H3
InChIKeyAAJSPUVDBIKECT-UHFFFAOYSA-N
XLogP2.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.29
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 (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate (CID 155625221) is (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate is COc1ccc2c(c1)OCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate?
The InChIKey is AAJSPUVDBIKECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O5S/c1-17-7-2-3-8-9(4-5-18-10(8)6-7)19-20(15,16)11(12,13)14/h2-4,6H,5H2,1H3.
What are the key properties of (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate?
(7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate has a molecular weight of 310.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2H-chromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 155625221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).