methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate

C14H13F3O6S — CID 154711882

IUPACmethyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCO2)cc1
InChIInChI=1S/C14H13F3O6S/c1-21-13(18)10-4-2-9(3-5-10)12-8-11(6-7-22-12)23-24(19,20)14(15,16)17/h2-5,8,12H,6-7H2,1H3
InChIKeyVIFLLLJSZWTNCR-UHFFFAOYSA-N
MW366.31 g/mol
LogP2.68
Rot. Bonds4

About methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate

methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate (PubChem CID 154711882) has the molecular formula C14H13F3O6S and a molecular weight of 366.31 g/mol. Its IUPAC name is methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate
PubChem CID154711882
Molecular FormulaC14H13F3O6S
Molecular Weight366.31 g/mol
Exact Mass366.04
IUPAC Namemethyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCO2)cc1
InChIInChI=1S/C14H13F3O6S/c1-21-13(18)10-4-2-9(3-5-10)12-8-11(6-7-22-12)23-24(19,20)14(15,16)17/h2-5,8,12H,6-7H2,1H3
InChIKeyVIFLLLJSZWTNCR-UHFFFAOYSA-N
XLogP2.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.68
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 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate?
The IUPAC name of methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate (CID 154711882) is methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate?
The canonical SMILES for methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate is COC(=O)c1ccc(C2C=C(OS(=O)(=O)C(F)(F)F)CCO2)cc1.
What is the InChIKey of methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate?
The InChIKey is VIFLLLJSZWTNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3O6S/c1-21-13(18)10-4-2-9(3-5-10)12-8-11(6-7-22-12)23-24(19,20)14(15,16)17/h2-5,8,12H,6-7H2,1H3.
What are the key properties of methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate?
methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate has a molecular weight of 366.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]benzoate is sourced from PubChem (CID 154711882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).