[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate

C17H19F3O5S — CID 24808968

IUPAC[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
SMILESC=CCC(C1=C(OS(=O)(=O)C(F)(F)F)OCCC1)c1ccc(OC)cc1
InChIInChI=1S/C17H19F3O5S/c1-3-5-14(12-7-9-13(23-2)10-8-12)15-6-4-11-24-16(15)25-26(21,22)17(18,19)20/h3,7-10,14H,1,4-6,11H2,2H3
InChIKeyYVVOVGPIUNYHQQ-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.24
Rot. Bonds7

About [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate

[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate (PubChem CID 24808968) has the molecular formula C17H19F3O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
PubChem CID24808968
Molecular FormulaC17H19F3O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate
SMILESC=CCC(C1=C(OS(=O)(=O)C(F)(F)F)OCCC1)c1ccc(OC)cc1
InChIInChI=1S/C17H19F3O5S/c1-3-5-14(12-7-9-13(23-2)10-8-12)15-6-4-11-24-16(15)25-26(21,22)17(18,19)20/h3,7-10,14H,1,4-6,11H2,2H3
InChIKeyYVVOVGPIUNYHQQ-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate (CID 24808968) is [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate is C=CCC(C1=C(OS(=O)(=O)C(F)(F)F)OCCC1)c1ccc(OC)cc1.
What is the InChIKey of [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
The InChIKey is YVVOVGPIUNYHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O5S/c1-3-5-14(12-7-9-13(23-2)10-8-12)15-6-4-11-24-16(15)25-26(21,22)17(18,19)20/h3,7-10,14H,1,4-6,11H2,2H3.
What are the key properties of [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate?
[5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate has a molecular weight of 392.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(4-methoxyphenyl)but-3-enyl]-3,4-dihydro-2H-pyran-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 24808968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).