[(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

C22H15F3O5S2 — CID 87537319

IUPAC[(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=c1ccc2c(S(OS(=O)(=O)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc2o1
InChIInChI=1S/C22H15F3O5S2/c23-22(24,25)32(27,28)30-31(16-8-3-1-4-9-16,17-10-5-2-6-11-17)20-13-7-12-19-18(20)14-15-21(26)29-19/h1-15H
InChIKeyCGBHXPGYWIRFHE-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.86
Rot. Bonds5

About [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

[(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87537319) has the molecular formula C22H15F3O5S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87537319
Molecular FormulaC22H15F3O5S2
Molecular Weight480.49 g/mol
Exact Mass480.03
IUPAC Name[(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=c1ccc2c(S(OS(=O)(=O)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc2o1
InChIInChI=1S/C22H15F3O5S2/c23-22(24,25)32(27,28)30-31(16-8-3-1-4-9-16,17-10-5-2-6-11-17)20-13-7-12-19-18(20)14-15-21(26)29-19/h1-15H
InChIKeyCGBHXPGYWIRFHE-UHFFFAOYSA-N
XLogP5.86
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 87537319) is [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is O=c1ccc2c(S(OS(=O)(=O)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc2o1.
What is the InChIKey of [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is CGBHXPGYWIRFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O5S2/c23-22(24,25)32(27,28)30-31(16-8-3-1-4-9-16,17-10-5-2-6-11-17)20-13-7-12-19-18(20)14-15-21(26)29-19/h1-15H.
What are the key properties of [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 480.49 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxochromen-5-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87537319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).