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

C13H13F3O5S — CID 154711569

IUPAC[6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCO2)cc1
InChIInChI=1S/C13H13F3O5S/c1-19-10-4-2-9(3-5-10)12-8-11(6-7-20-12)21-22(17,18)13(14,15)16/h2-5,8,12H,6-7H2,1H3
InChIKeyJXWISRFXSLWLFV-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.91
Rot. Bonds4

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

[6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (PubChem CID 154711569) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
PubChem CID154711569
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Name[6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESCOc1ccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCO2)cc1
InChIInChI=1S/C13H13F3O5S/c1-19-10-4-2-9(3-5-10)12-8-11(6-7-20-12)21-22(17,18)13(14,15)16/h2-5,8,12H,6-7H2,1H3
InChIKeyJXWISRFXSLWLFV-UHFFFAOYSA-N
XLogP2.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.91
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

2,2,2-Trifluoro-1-(4-methoxyphenyl)ethan-1-ol
CID 244560
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
2,2-Difluoro-1-(4-methoxyphenyl)ethan-1-ol
CID 15783623
2-(4-Methoxyphenyl)-3-methyloxirane
CID 148535
1-(Butoxymethyl)-4-methoxybenzene
CID 220121
1,2,3-Trifluoro-4-[(4-methoxyphenyl)methoxy]benzene
CID 156808701
2-(4-Methoxyphenyl)oxirane
CID 98048
Benzene, 1-(ethoxymethyl)-4-methoxy-
CID 3016948
Anethole oxide
CID 10080713
1-Methoxy-1-p-methoxyphenylprop-2-ene
CID 14594939
Acetic acid, trifluoro-, (4-methoxyphenyl)methyl ester
CID 577980
2-[4-(Trifluoromethoxy)phenyl]oxirane
CID 12044195

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (CID 154711569) is [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is COc1ccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCO2)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The InChIKey is JXWISRFXSLWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c1-19-10-4-2-9(3-5-10)12-8-11(6-7-20-12)21-22(17,18)13(14,15)16/h2-5,8,12H,6-7H2,1H3.
What are the key properties of [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
[6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate has a molecular weight of 338.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154711569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).