(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate

C11H11F3O4S — CID 87222834

IUPAC(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
SMILESCCC1Cc2c(cccc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C11H11F3O4S/c1-2-7-6-8-9(17-7)4-3-5-10(8)18-19(15,16)11(12,13)14/h3-5,7H,2,6H2,1H3
InChIKeyIRZUCQBATWLZPF-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.63
Rot. Bonds3

About (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate

(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate (PubChem CID 87222834) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
PubChem CID87222834
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate
SMILESCCC1Cc2c(cccc2OS(=O)(=O)C(F)(F)F)O1
InChIInChI=1S/C11H11F3O4S/c1-2-7-6-8-9(17-7)4-3-5-10(8)18-19(15,16)11(12,13)14/h3-5,7H,2,6H2,1H3
InChIKeyIRZUCQBATWLZPF-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.63
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 (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate (CID 87222834) is (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate is CCC1Cc2c(cccc2OS(=O)(=O)C(F)(F)F)O1.
What is the InChIKey of (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
The InChIKey is IRZUCQBATWLZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c1-2-7-6-8-9(17-7)4-3-5-10(8)18-19(15,16)11(12,13)14/h3-5,7H,2,6H2,1H3.
What are the key properties of (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate?
(2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate has a molecular weight of 296.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,3-dihydro-1-benzofuran-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87222834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).