About ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 86691553) has the molecular formula C20H21ClF4O6S
and a molecular weight of 500.89 g/mol. Its IUPAC name is ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
Molecular Properties
| Compound Name | ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate |
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| PubChem CID | 86691553 |
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| Molecular Formula | C20H21ClF4O6S |
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| Molecular Weight | 500.89 g/mol |
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| Exact Mass | 500.07 |
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| IUPAC Name | ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate |
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| SMILES | CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Cl)c(F)cc2c1OS(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C20H21ClF4O6S/c1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-11-8-13(21)14(22)9-12(11)16(15)31-32(27,28)20(23,24)25/h7-9,17H,6H2,1-5H3/t17-/m0/s1 |
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| InChIKey | YVQCUXBYEXJJPR-KRWDZBQOSA-N |
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| XLogP | 5.59 |
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| TPSA | 78.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.89 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 86691553) is ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Cl)c(F)cc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is YVQCUXBYEXJJPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClF4O6S/c1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-11-8-13(21)14(22)9-12(11)16(15)31-32(27,28)20(23,24)25/h7-9,17H,6H2,1-5H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 500.89 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 86691553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).