[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate

C17H13F3O5S — CID 11429097

IUPAC[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate
SMILESC=Cc1coc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1C(=C)C
InChIInChI=1S/C17H13F3O5S/c1-4-11-9-24-16(14(11)10(2)3)15(21)12-7-5-6-8-13(12)25-26(22,23)17(18,19)20/h4-9H,1-2H2,3H3
InChIKeyNOBLGWBLPKURLU-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.42
Rot. Bonds6

About [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate

[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate (PubChem CID 11429097) has the molecular formula C17H13F3O5S and a molecular weight of 386.35 g/mol. Its IUPAC name is [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate
PubChem CID11429097
Molecular FormulaC17H13F3O5S
Molecular Weight386.35 g/mol
Exact Mass386.04
IUPAC Name[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate
SMILESC=Cc1coc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1C(=C)C
InChIInChI=1S/C17H13F3O5S/c1-4-11-9-24-16(14(11)10(2)3)15(21)12-7-5-6-8-13(12)25-26(22,23)17(18,19)20/h4-9H,1-2H2,3H3
InChIKeyNOBLGWBLPKURLU-UHFFFAOYSA-N
XLogP4.42
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate (CID 11429097) is [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate is C=Cc1coc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1C(=C)C.
What is the InChIKey of [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate?
The InChIKey is NOBLGWBLPKURLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O5S/c1-4-11-9-24-16(14(11)10(2)3)15(21)12-7-5-6-8-13(12)25-26(22,23)17(18,19)20/h4-9H,1-2H2,3H3.
What are the key properties of [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate?
[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate has a molecular weight of 386.35 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11429097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).