[3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate

C23H21F3O6S — CID 134972786

IUPAC[3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESC=Cc1coc(Cc2cc3c(OC)ccc(OC)c3cc2OS(=O)(=O)C(F)(F)F)c1C(=C)C
InChIInChI=1S/C23H21F3O6S/c1-6-14-12-31-21(22(14)13(2)3)10-15-9-16-17(19(30-5)8-7-18(16)29-4)11-20(15)32-33(27,28)23(24,25)26/h6-9,11-12H,1-2,10H2,3-5H3
InChIKeyJSUIQNNWKAULJV-UHFFFAOYSA-N
MW482.48 g/mol
LogP5.95
Rot. Bonds8

About [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate

[3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 134972786) has the molecular formula C23H21F3O6S and a molecular weight of 482.48 g/mol. Its IUPAC name is [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID134972786
Molecular FormulaC23H21F3O6S
Molecular Weight482.48 g/mol
Exact Mass482.10
IUPAC Name[3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESC=Cc1coc(Cc2cc3c(OC)ccc(OC)c3cc2OS(=O)(=O)C(F)(F)F)c1C(=C)C
InChIInChI=1S/C23H21F3O6S/c1-6-14-12-31-21(22(14)13(2)3)10-15-9-16-17(19(30-5)8-7-18(16)29-4)11-20(15)32-33(27,28)23(24,25)26/h6-9,11-12H,1-2,10H2,3-5H3
InChIKeyJSUIQNNWKAULJV-UHFFFAOYSA-N
XLogP5.95
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.95
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 [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate (CID 134972786) is [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate is C=Cc1coc(Cc2cc3c(OC)ccc(OC)c3cc2OS(=O)(=O)C(F)(F)F)c1C(=C)C.
What is the InChIKey of [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is JSUIQNNWKAULJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O6S/c1-6-14-12-31-21(22(14)13(2)3)10-15-9-16-17(19(30-5)8-7-18(16)29-4)11-20(15)32-33(27,28)23(24,25)26/h6-9,11-12H,1-2,10H2,3-5H3.
What are the key properties of [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
[3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 482.48 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethenyl-3-prop-1-en-2-ylfuran-2-yl)methyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134972786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).