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

C18H19F3O6S — CID 89052910

IUPACmethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc2ccccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3O6S/c1-17(2,3)26-15(16(22)25-4)13-9-11-7-5-6-8-12(11)10-14(13)27-28(23,24)18(19,20)21/h5-10,15H,1-4H3
InChIKeyYAAKSWGUSVIOQO-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.10
Rot. Bonds5

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

methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (PubChem CID 89052910) has the molecular formula C18H19F3O6S and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
PubChem CID89052910
Molecular FormulaC18H19F3O6S
Molecular Weight420.41 g/mol
Exact Mass420.09
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc2ccccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3O6S/c1-17(2,3)26-15(16(22)25-4)13-9-11-7-5-6-8-12(11)10-14(13)27-28(23,24)18(19,20)21/h5-10,15H,1-4H3
InChIKeyYAAKSWGUSVIOQO-UHFFFAOYSA-N
XLogP4.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.10
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 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (CID 89052910) is methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is COC(=O)C(OC(C)(C)C)c1cc2ccccc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The InChIKey is YAAKSWGUSVIOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O6S/c1-17(2,3)26-15(16(22)25-4)13-9-11-7-5-6-8-12(11)10-14(13)27-28(23,24)18(19,20)21/h5-10,15H,1-4H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate has a molecular weight of 420.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxy]-2-[3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is sourced from PubChem (CID 89052910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).