ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate

C88H84F20O30S5 — CID 157193249

IUPACethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C20H22F4O6S.2C16H14F4O6S.C16H12F4O6S/c2*1-6-28-18(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;3*1-3-25-15(22)13(21)11-8(2)12(17)9-6-4-5-7-10(9)14(11)26-27(23,24)16(18,19)20/h2*7-10,17H,6H2,1-5H3;2*4-7,13,21H,3H2,1-2H3;4-7H,3H2,1-2H3/t17-;;13-;;/m0.0../s1
InChIKeyAPYFQNUQOQRXBD-YFCZFTHESA-N
MW2161.90 g/mol
LogP19.36
Rot. Bonds27

About ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate

ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate (PubChem CID 157193249) has the molecular formula C88H84F20O30S5 and a molecular weight of 2161.90 g/mol. Its IUPAC name is ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate
PubChem CID157193249
Molecular FormulaC88H84F20O30S5
Molecular Weight2161.90 g/mol
Exact Mass2160.33
IUPAC Nameethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C20H22F4O6S.2C16H14F4O6S.C16H12F4O6S/c2*1-6-28-18(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;3*1-3-25-15(22)13(21)11-8(2)12(17)9-6-4-5-7-10(9)14(11)26-27(23,24)16(18,19)20/h2*7-10,17H,6H2,1-5H3;2*4-7,13,21H,3H2,1-2H3;4-7H,3H2,1-2H3/t17-;;13-;;/m0.0../s1
InChIKeyAPYFQNUQOQRXBD-YFCZFTHESA-N
XLogP19.36
TPSA424.34 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002161.90
LogP ≤ 519.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate?
The IUPAC name of ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate (CID 157193249) is ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)C(OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](O)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(F)c2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate?
The InChIKey is APYFQNUQOQRXBD-YFCZFTHESA-N. The full InChI is InChI=1S/2C20H22F4O6S.2C16H14F4O6S.C16H12F4O6S/c2*1-6-28-18(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;3*1-3-25-15(22)13(21)11-8(2)12(17)9-6-4-5-7-10(9)14(11)26-27(23,24)16(18,19)20/h2*7-10,17H,6H2,1-5H3;2*4-7,13,21H,3H2,1-2H3;4-7H,3H2,1-2H3/t17-;;13-;;/m0.0../s1.
What are the key properties of ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate?
ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate has a molecular weight of 2161.90 g/mol, XLogP of 19.36, 27 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-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;ethyl 2-[4-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-oxoacetate is sourced from PubChem (CID 157193249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).