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

C23H17F3O5S — CID 11091813

IUPAC[2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate
SMILESC=C(c1ccccc1)c1coc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1C(=C)C
InChIInChI=1S/C23H17F3O5S/c1-14(2)20-18(15(3)16-9-5-4-6-10-16)13-30-22(20)21(27)17-11-7-8-12-19(17)31-32(28,29)23(24,25)26/h4-13H,1,3H2,2H3
InChIKeyBMMJBDRGQSOQLI-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.83
Rot. Bonds7

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

[2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate (PubChem CID 11091813) has the molecular formula C23H17F3O5S and a molecular weight of 462.45 g/mol. Its IUPAC name is [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate
PubChem CID11091813
Molecular FormulaC23H17F3O5S
Molecular Weight462.45 g/mol
Exact Mass462.07
IUPAC Name[2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate
SMILESC=C(c1ccccc1)c1coc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1C(=C)C
InChIInChI=1S/C23H17F3O5S/c1-14(2)20-18(15(3)16-9-5-4-6-10-16)13-30-22(20)21(27)17-11-7-8-12-19(17)31-32(28,29)23(24,25)26/h4-13H,1,3H2,2H3
InChIKeyBMMJBDRGQSOQLI-UHFFFAOYSA-N
XLogP5.83
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.83
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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Related Compounds

[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate
CID 11429097
[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate
CID 173212237
[2-(1-phenylethenyl)phenyl] acetate
CID 162348205
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
CID 174812823
CID 174812823
[2-[methyl(2-methylprop-2-enoyl)amino]phenyl] trifluoromethanesulfonate
CID 134851775
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
2-fluorosulfonyloxybenzoic acid
CID 130224552
1-ethoxy-2-(1-phenylethenyl)benzene
CID 162347910
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
CID 154454631

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate (CID 11091813) is [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate is C=C(c1ccccc1)c1coc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1C(=C)C.
What is the InChIKey of [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate?
The InChIKey is BMMJBDRGQSOQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O5S/c1-14(2)20-18(15(3)16-9-5-4-6-10-16)13-30-22(20)21(27)17-11-7-8-12-19(17)31-32(28,29)23(24,25)26/h4-13H,1,3H2,2H3.
What are the key properties of [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate?
[2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate has a molecular weight of 462.45 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11091813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).