[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

C26H18F3NO6S2 — CID 87563600

IUPAC[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccc(OS(=O)(=O)C(F)(F)F)cc34)cccc12
InChIInChI=1S/C26H18F3NO6S2/c27-26(28,29)38(32,33)36-15-7-8-22-20(13-15)18-5-2-4-17(25(18)37-22)16-3-1-6-19-21(31)14-23(35-24(16)19)30-9-11-34-12-10-30/h1-8,13-14H,9-12H2
InChIKeyIPOVODVLNGADMT-UHFFFAOYSA-N
MW561.56 g/mol
LogP5.89
Rot. Bonds4

About [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 87563600) has the molecular formula C26H18F3NO6S2 and a molecular weight of 561.56 g/mol. Its IUPAC name is [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID87563600
Molecular FormulaC26H18F3NO6S2
Molecular Weight561.56 g/mol
Exact Mass561.05
IUPAC Name[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccc(OS(=O)(=O)C(F)(F)F)cc34)cccc12
InChIInChI=1S/C26H18F3NO6S2/c27-26(28,29)38(32,33)36-15-7-8-22-20(13-15)18-5-2-4-17(25(18)37-22)16-3-1-6-19-21(31)14-23(35-24(16)19)30-9-11-34-12-10-30/h1-8,13-14H,9-12H2
InChIKeyIPOVODVLNGADMT-UHFFFAOYSA-N
XLogP5.89
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 87563600) is [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccc(OS(=O)(=O)C(F)(F)F)cc34)cccc12.
What is the InChIKey of [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is IPOVODVLNGADMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO6S2/c27-26(28,29)38(32,33)36-15-7-8-22-20(13-15)18-5-2-4-17(25(18)37-22)16-3-1-6-19-21(31)14-23(35-24(16)19)30-9-11-34-12-10-30/h1-8,13-14H,9-12H2.
What are the key properties of [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 561.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87563600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).