ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C20H22F4O6S — CID 86691560

IUPACethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F4O6S/c1-6-28-18(25)17(29-19(3,4)5)14-11(2)15(21)12-9-7-8-10-13(12)16(14)30-31(26,27)20(22,23)24/h7-10,17H,6H2,1-5H3
InChIKeyINYGZXRGUWJQFK-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.94
Rot. Bonds6

About ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86691560) has the molecular formula C20H22F4O6S and a molecular weight of 466.45 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID86691560
Molecular FormulaC20H22F4O6S
Molecular Weight466.45 g/mol
Exact Mass466.11
IUPAC Nameethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H22F4O6S/c1-6-28-18(25)17(29-19(3,4)5)14-11(2)15(21)12-9-7-8-10-13(12)16(14)30-31(26,27)20(22,23)24/h7-10,17H,6H2,1-5H3
InChIKeyINYGZXRGUWJQFK-UHFFFAOYSA-N
XLogP4.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.94
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 ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86691560) is ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is INYGZXRGUWJQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4O6S/c1-6-28-18(25)17(29-19(3,4)5)14-11(2)15(21)12-9-7-8-10-13(12)16(14)30-31(26,27)20(22,23)24/h7-10,17H,6H2,1-5H3.
What are the key properties of ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 466.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86691560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).