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

C20H23F3O6S — CID 86691577

IUPACethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H23F3O6S/c1-6-27-18(24)17(28-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)29-30(25,26)20(21,22)23/h7-11,17H,6H2,1-5H3
InChIKeyZTCIEUMPORAJPP-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.80
Rot. Bonds6

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

ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (PubChem CID 86691577) has the molecular formula C20H23F3O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
PubChem CID86691577
Molecular FormulaC20H23F3O6S
Molecular Weight448.46 g/mol
Exact Mass448.12
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H23F3O6S/c1-6-27-18(24)17(28-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)29-30(25,26)20(21,22)23/h7-11,17H,6H2,1-5H3
InChIKeyZTCIEUMPORAJPP-UHFFFAOYSA-N
XLogP4.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.80
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-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (CID 86691577) is ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The InChIKey is ZTCIEUMPORAJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O6S/c1-6-27-18(24)17(28-19(3,4)5)15-12(2)11-13-9-7-8-10-14(13)16(15)29-30(25,26)20(21,22)23/h7-11,17H,6H2,1-5H3.
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate has a molecular weight of 448.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is sourced from PubChem (CID 86691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).