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

C22H15F3O6S — CID 162533143

IUPAC(6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OCc2ccccc21
InChIInChI=1S/C22H15F3O6S/c1-28-14-6-8-17-19(10-14)30-20-11-15(31-32(26,27)22(23,24)25)7-9-18(20)21(17)16-5-3-2-4-13(16)12-29-21/h2-11H,12H2,1H3
InChIKeyQMVSMDQLNFNWSQ-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.85
Rot. Bonds3

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

(6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate (PubChem CID 162533143) has the molecular formula C22H15F3O6S and a molecular weight of 464.42 g/mol. Its IUPAC name is (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate
PubChem CID162533143
Molecular FormulaC22H15F3O6S
Molecular Weight464.42 g/mol
Exact Mass464.05
IUPAC Name(6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(c1)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OCc2ccccc21
InChIInChI=1S/C22H15F3O6S/c1-28-14-6-8-17-19(10-14)30-20-11-15(31-32(26,27)22(23,24)25)7-9-18(20)21(17)16-5-3-2-4-13(16)12-29-21/h2-11H,12H2,1H3
InChIKeyQMVSMDQLNFNWSQ-UHFFFAOYSA-N
XLogP4.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
The IUPAC name of (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate (CID 162533143) is (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
The canonical SMILES for (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate is COc1ccc2c(c1)Oc1cc(OS(=O)(=O)C(F)(F)F)ccc1C21OCc2ccccc21.
What is the InChIKey of (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
The InChIKey is QMVSMDQLNFNWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O6S/c1-28-14-6-8-17-19(10-14)30-20-11-15(31-32(26,27)22(23,24)25)7-9-18(20)21(17)16-5-3-2-4-13(16)12-29-21/h2-11H,12H2,1H3.
What are the key properties of (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate?
(6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate has a molecular weight of 464.42 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-methoxyspiro[1H-2-benzofuran-3,9'-xanthene]-3'-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162533143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).