About tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 57211570) has the molecular formula C32H37F3O9S2
and a molecular weight of 686.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate |
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| PubChem CID | 57211570 |
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| Molecular Formula | C32H37F3O9S2 |
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| Molecular Weight | 686.77 g/mol |
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| Exact Mass | 686.18 |
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| IUPAC Name | tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate |
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| SMILES | Cc1ccccc1S(OS(=O)(=O)C(F)(F)F)(c1ccc(OCC(=O)OC(C)(C)C)cc1)c1ccc(OCC(=O)OC(C)(C)C)cc1 |
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| InChI | InChI=1S/C32H37F3O9S2/c1-22-10-8-9-11-27(22)45(44-46(38,39)32(33,34)35,25-16-12-23(13-17-25)40-20-28(36)42-30(2,3)4)26-18-14-24(15-19-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3 |
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| InChIKey | ZXKNTXXJFVAIMI-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 114.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 686.77 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (CID 57211570) is tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is Cc1ccccc1S(OS(=O)(=O)C(F)(F)F)(c1ccc(OCC(=O)OC(C)(C)C)cc1)c1ccc(OCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
The InChIKey is ZXKNTXXJFVAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O9S2/c1-22-10-8-9-11-27(22)45(44-46(38,39)32(33,34)35,25-16-12-23(13-17-25)40-20-28(36)42-30(2,3)4)26-18-14-24(15-19-26)41-21-29(37)43-31(5,6)7/h8-19H,20-21H2,1-7H3.
What are the key properties of tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?
tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 686.77 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 57211570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).