[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

C26H17F3O5S2 — CID 87537275

IUPAC[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=c1c2ccccc2oc2c(S(OS(=O)(=O)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C26H17F3O5S2/c27-26(28,29)36(31,32)34-35(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(30)20-14-7-8-16-22(20)33-25(21)23/h1-17H
InChIKeyJLWIZHPWZALIGV-UHFFFAOYSA-N
MW530.55 g/mol
LogP7.01
Rot. Bonds5

About [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87537275) has the molecular formula C26H17F3O5S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87537275
Molecular FormulaC26H17F3O5S2
Molecular Weight530.55 g/mol
Exact Mass530.05
IUPAC Name[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=c1c2ccccc2oc2c(S(OS(=O)(=O)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C26H17F3O5S2/c27-26(28,29)36(31,32)34-35(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(30)20-14-7-8-16-22(20)33-25(21)23/h1-17H
InChIKeyJLWIZHPWZALIGV-UHFFFAOYSA-N
XLogP7.01
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 87537275) is [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is O=c1c2ccccc2oc2c(S(OS(=O)(=O)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc12.
What is the InChIKey of [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is JLWIZHPWZALIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3O5S2/c27-26(28,29)36(31,32)34-35(18-10-3-1-4-11-18,19-12-5-2-6-13-19)23-17-9-15-21-24(30)20-14-7-8-16-22(20)33-25(21)23/h1-17H.
What are the key properties of [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 530.55 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9-oxoxanthen-4-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87537275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).