ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate

C18H19F3O5S — CID 118027233

IUPACethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate
SMILESCCOC(=O)C(C)c1c(C)cc2cc(C)ccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3O5S/c1-5-25-17(22)12(4)15-11(3)9-13-8-10(2)6-7-14(13)16(15)26-27(23,24)18(19,20)21/h6-9,12H,5H2,1-4H3
InChIKeyOKROULFTAJNJJI-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.35
Rot. Bonds5

About ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate

ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate (PubChem CID 118027233) has the molecular formula C18H19F3O5S and a molecular weight of 404.41 g/mol. Its IUPAC name is ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate
PubChem CID118027233
Molecular FormulaC18H19F3O5S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC Nameethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate
SMILESCCOC(=O)C(C)c1c(C)cc2cc(C)ccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H19F3O5S/c1-5-25-17(22)12(4)15-11(3)9-13-8-10(2)6-7-14(13)16(15)26-27(23,24)18(19,20)21/h6-9,12H,5H2,1-4H3
InChIKeyOKROULFTAJNJJI-UHFFFAOYSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[7-fluoro-3-methyl-6-(methylcarbamoyl)-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86691558
ethyl (2S)-2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 88583806
ethyl (2S)-2-(6-bromo-1-hydroxy-3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-(6-bromo-3-methyl-1-triethylsilyloxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-(2-cyclopropylethynyl)-1-hydroxy-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[6-(2-cyclopropylethynyl)-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158737986
ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86691560
ethyl 3-(4-methylphenyl)-4-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 88573602
ethyl 2-(2,5-dimethylphenyl)-2-fluoroacetate
CID 79366785
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl 2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]propanoate
CID 15062347
2-[7-fluoro-3-methyl-6-prop-1-en-2-yl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279320
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate?
The IUPAC name of ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate (CID 118027233) is ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate?
The canonical SMILES for ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate is CCOC(=O)C(C)c1c(C)cc2cc(C)ccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate?
The InChIKey is OKROULFTAJNJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O5S/c1-5-25-17(22)12(4)15-11(3)9-13-8-10(2)6-7-14(13)16(15)26-27(23,24)18(19,20)21/h6-9,12H,5H2,1-4H3.
What are the key properties of ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate?
ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate has a molecular weight of 404.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,6-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoate is sourced from PubChem (CID 118027233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).