ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate

C10H13F3O6S — CID 176996413

IUPACethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)OC1
InChIInChI=1S/C10H13F3O6S/c1-3-17-9(14)7-5-18-6(2)4-8(7)19-20(15,16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyYXNQLGKBGINZDV-UHFFFAOYSA-N
MW318.27 g/mol
LogP1.48
Rot. Bonds4

About ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate

ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 176996413) has the molecular formula C10H13F3O6S and a molecular weight of 318.27 g/mol. Its IUPAC name is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID176996413
Molecular FormulaC10H13F3O6S
Molecular Weight318.27 g/mol
Exact Mass318.04
IUPAC Nameethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)OC1
InChIInChI=1S/C10H13F3O6S/c1-3-17-9(14)7-5-18-6(2)4-8(7)19-20(15,16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyYXNQLGKBGINZDV-UHFFFAOYSA-N
XLogP1.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 51.48
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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Related Compounds

methyl 4-(trifluoromethanesulfonyloxy)-5,6-dihydro-2H-pyran-3-carboxylate
CID 9838942
ethyl 2-ethoxy-3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
CID 135035673
Methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-5,6-dihydro-2h-pyran-3-carboxylate
CID 87279388
ethyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
CID 87491665
ethyl (Z)-2-ethyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 88899268
Ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate
CID 129248381
6,6-Dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylic acid
CID 153938062
methyl 4-hydroxy-3,6-dihydro-2H-pyran-5-carboxylate;methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate
CID 157720355
methyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
CID 163382896
ethyl (6R)-6-methyl-6-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate
CID 176313388
ethyl (5S,6R)-5,6-dimethyl-6-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate
CID 176313473
Methyl 8-(trifluoromethylsulfonyloxy)-5-oxaspiro[3.5]non-7-ene-7-carboxylate
CID 176313574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate (CID 176996413) is ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)OC1.
What is the InChIKey of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is YXNQLGKBGINZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O6S/c1-3-17-9(14)7-5-18-6(2)4-8(7)19-20(15,16)10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate?
ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 318.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 176996413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).