methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate

C10H13F3O6S — CID 87279388

IUPACmethyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)OC1
InChIInChI=1S/C10H13F3O6S/c1-9(2)4-7(6(5-18-9)8(14)17-3)19-20(15,16)10(11,12)13/h4-5H2,1-3H3
InChIKeyBXOCXFKMTKKVHF-UHFFFAOYSA-N
MW318.27 g/mol
LogP1.48
Rot. Bonds3

About methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate

methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate (PubChem CID 87279388) has the molecular formula C10H13F3O6S and a molecular weight of 318.27 g/mol. Its IUPAC name is methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate
PubChem CID87279388
Molecular FormulaC10H13F3O6S
Molecular Weight318.27 g/mol
Exact Mass318.04
IUPAC Namemethyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)OC1
InChIInChI=1S/C10H13F3O6S/c1-9(2)4-7(6(5-18-9)8(14)17-3)19-20(15,16)10(11,12)13/h4-5H2,1-3H3
InChIKeyBXOCXFKMTKKVHF-UHFFFAOYSA-N
XLogP1.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate (CID 87279388) is methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(C)OC1.
What is the InChIKey of methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate?
The InChIKey is BXOCXFKMTKKVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O6S/c1-9(2)4-7(6(5-18-9)8(14)17-3)19-20(15,16)10(11,12)13/h4-5H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate?
methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate has a molecular weight of 318.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyran-3-carboxylate is sourced from PubChem (CID 87279388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).