[6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate

C23H17F3O7S — CID 162404669

IUPAC[6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate
SMILESCOCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OCc2ccccc21
InChIInChI=1S/C23H17F3O7S/c1-29-13-30-15-6-8-18-20(10-15)32-21-11-16(33-34(27,28)23(24,25)26)7-9-19(21)22(18)17-5-3-2-4-14(17)12-31-22/h2-11H,12-13H2,1H3
InChIKeySGNPMHHWVFXHIT-UHFFFAOYSA-N
MW494.44 g/mol
LogP4.83
Rot. Bonds5

About [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate

[6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate (PubChem CID 162404669) has the molecular formula C23H17F3O7S and a molecular weight of 494.44 g/mol. Its IUPAC name is [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate
PubChem CID162404669
Molecular FormulaC23H17F3O7S
Molecular Weight494.44 g/mol
Exact Mass494.06
IUPAC Name[6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate
SMILESCOCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OCc2ccccc21
InChIInChI=1S/C23H17F3O7S/c1-29-13-30-15-6-8-18-20(10-15)32-21-11-16(33-34(27,28)23(24,25)26)7-9-19(21)22(18)17-5-3-2-4-14(17)12-31-22/h2-11H,12-13H2,1H3
InChIKeySGNPMHHWVFXHIT-UHFFFAOYSA-N
XLogP4.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
The IUPAC name of [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate (CID 162404669) is [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
The canonical SMILES for [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate is COCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OCc2ccccc21.
What is the InChIKey of [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
The InChIKey is SGNPMHHWVFXHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O7S/c1-29-13-30-15-6-8-18-20(10-15)32-21-11-16(33-34(27,28)23(24,25)26)7-9-19(21)22(18)17-5-3-2-4-14(17)12-31-22/h2-11H,12-13H2,1H3.
What are the key properties of [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate?
[6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate has a molecular weight of 494.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(methoxymethoxy)spiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162404669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).