ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate

C17H17F3O7S — CID 89051985

IUPACethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
SMILESCCOC(=O)C(OCOC)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C17H17F3O7S/c1-3-25-16(21)15(26-10-24-2)14-12-7-5-4-6-11(12)8-9-13(14)27-28(22,23)17(18,19)20/h4-9,15H,3,10H2,1-2H3
InChIKeyCZBROUHODCLFEA-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.29
Rot. Bonds8

About ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate

ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate (PubChem CID 89051985) has the molecular formula C17H17F3O7S and a molecular weight of 422.38 g/mol. Its IUPAC name is ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
PubChem CID89051985
Molecular FormulaC17H17F3O7S
Molecular Weight422.38 g/mol
Exact Mass422.06
IUPAC Nameethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate
SMILESCCOC(=O)C(OCOC)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C17H17F3O7S/c1-3-25-16(21)15(26-10-24-2)14-12-7-5-4-6-11(12)8-9-13(14)27-28(22,23)17(18,19)20/h4-9,15H,3,10H2,1-2H3
InChIKeyCZBROUHODCLFEA-UHFFFAOYSA-N
XLogP3.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The IUPAC name of ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate (CID 89051985) is ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate.
What is the SMILES notation for ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The canonical SMILES for ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate is CCOC(=O)C(OCOC)c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
The InChIKey is CZBROUHODCLFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O7S/c1-3-25-16(21)15(26-10-24-2)14-12-7-5-4-6-11(12)8-9-13(14)27-28(22,23)17(18,19)20/h4-9,15H,3,10H2,1-2H3.
What are the key properties of ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate?
ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate has a molecular weight of 422.38 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxymethoxy)-2-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetate is sourced from PubChem (CID 89051985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).