[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate

C17H11F3O6S — CID 86657006

IUPAC[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3oc2=O)cc1
InChIInChI=1S/C17H11F3O6S/c1-24-12-5-2-10(3-6-12)14-8-11-4-7-13(9-15(11)25-16(14)21)26-27(22,23)17(18,19)20/h2-9H,1H3
InChIKeyCGQXSNIIQHKMQX-UHFFFAOYSA-N
MW400.33 g/mol
LogP3.70
Rot. Bonds4

About [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate

[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate (PubChem CID 86657006) has the molecular formula C17H11F3O6S and a molecular weight of 400.33 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
PubChem CID86657006
Molecular FormulaC17H11F3O6S
Molecular Weight400.33 g/mol
Exact Mass400.02
IUPAC Name[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3oc2=O)cc1
InChIInChI=1S/C17H11F3O6S/c1-24-12-5-2-10(3-6-12)14-8-11-4-7-13(9-15(11)25-16(14)21)26-27(22,23)17(18,19)20/h2-9H,1H3
InChIKeyCGQXSNIIQHKMQX-UHFFFAOYSA-N
XLogP3.70
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate (CID 86657006) is [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate is COc1ccc(-c2cc3ccc(OS(=O)(=O)C(F)(F)F)cc3oc2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
The InChIKey is CGQXSNIIQHKMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O6S/c1-24-12-5-2-10(3-6-12)14-8-11-4-7-13(9-15(11)25-16(14)21)26-27(22,23)17(18,19)20/h2-9H,1H3.
What are the key properties of [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate?
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate has a molecular weight of 400.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86657006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).