[2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate

C12H11F3O6S — CID 146557417

IUPAC[2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCCOC(O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2o1
InChIInChI=1S/C12H11F3O6S/c1-2-19-11(16)10-5-7-3-4-8(6-9(7)20-10)21-22(17,18)12(13,14)15/h3-6,11,16H,2H2,1H3
InChIKeyOMMKMVWRCPWSQZ-UHFFFAOYSA-N
MW340.28 g/mol
LogP2.69
Rot. Bonds5

About [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate

[2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate (PubChem CID 146557417) has the molecular formula C12H11F3O6S and a molecular weight of 340.28 g/mol. Its IUPAC name is [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate
PubChem CID146557417
Molecular FormulaC12H11F3O6S
Molecular Weight340.28 g/mol
Exact Mass340.02
IUPAC Name[2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate
SMILESCCOC(O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2o1
InChIInChI=1S/C12H11F3O6S/c1-2-19-11(16)10-5-7-3-4-8(6-9(7)20-10)21-22(17,18)12(13,14)15/h3-6,11,16H,2H2,1H3
InChIKeyOMMKMVWRCPWSQZ-UHFFFAOYSA-N
XLogP2.69
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate (CID 146557417) is [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate is CCOC(O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2o1.
What is the InChIKey of [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate?
The InChIKey is OMMKMVWRCPWSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O6S/c1-2-19-11(16)10-5-7-3-4-8(6-9(7)20-10)21-22(17,18)12(13,14)15/h3-6,11,16H,2H2,1H3.
What are the key properties of [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate?
[2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate has a molecular weight of 340.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 146557417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).