(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate

C17H15F3O4S — CID 134471977

IUPAC(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2oc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2c1
InChIInChI=1S/C17H15F3O4S/c1-16(2,3)10-4-6-14-12(8-10)13-9-11(5-7-15(13)23-14)24-25(21,22)17(18,19)20/h4-9H,1-3H3
InChIKeyAHMZEJXYQUOOAW-UHFFFAOYSA-N
MW372.36 g/mol
LogP5.11
Rot. Bonds2

About (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate

(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate (PubChem CID 134471977) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
PubChem CID134471977
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc2oc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2c1
InChIInChI=1S/C17H15F3O4S/c1-16(2,3)10-4-6-14-12(8-10)13-9-11(5-7-15(13)23-14)24-25(21,22)17(18,19)20/h4-9H,1-3H3
InChIKeyAHMZEJXYQUOOAW-UHFFFAOYSA-N
XLogP5.11
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate?
The IUPAC name of (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate (CID 134471977) is (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate is CC(C)(C)c1ccc2oc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2c1.
What is the InChIKey of (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate?
The InChIKey is AHMZEJXYQUOOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4S/c1-16(2,3)10-4-6-14-12(8-10)13-9-11(5-7-15(13)23-14)24-25(21,22)17(18,19)20/h4-9H,1-3H3.
What are the key properties of (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate?
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate has a molecular weight of 372.36 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 134471977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).