About [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (PubChem CID 59115205) has the molecular formula C26H20F3NO7S2
and a molecular weight of 579.57 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.
Molecular Properties
| Compound Name | [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate |
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| PubChem CID | 59115205 |
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| Molecular Formula | C26H20F3NO7S2 |
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| Molecular Weight | 579.57 g/mol |
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| Exact Mass | 579.06 |
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| IUPAC Name | [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate |
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| SMILES | COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(F)(F)F)cc1 |
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| InChI | InChI=1S/C26H20F3NO7S2/c1-17-7-13-20(14-8-17)38(31,32)36-23-15-16-24(22-6-4-3-5-21(22)23)39(33,34)37-30-25(26(27,28)29)18-9-11-19(35-2)12-10-18/h3-16H,1-2H3 |
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| InChIKey | UHVLFBFEZUMCFA-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 108.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.57 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The IUPAC name of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate (CID 59115205) is [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is COc1ccc(C(=NOS(=O)(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)c3ccccc23)C(F)(F)F)cc1.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
The InChIKey is UHVLFBFEZUMCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO7S2/c1-17-7-13-20(14-8-17)38(31,32)36-23-15-16-24(22-6-4-3-5-21(22)23)39(33,34)37-30-25(26(27,28)29)18-9-11-19(35-2)12-10-18/h3-16H,1-2H3.
What are the key properties of [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate?
[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate has a molecular weight of 579.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonate is sourced from PubChem (CID 59115205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).