About [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (PubChem CID 139989930) has the molecular formula C34H27F3O5S3
and a molecular weight of 668.78 g/mol. Its IUPAC name is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.
Molecular Properties
| Compound Name | [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate |
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| PubChem CID | 139989930 |
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| Molecular Formula | C34H27F3O5S3 |
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| Molecular Weight | 668.78 g/mol |
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| Exact Mass | 668.10 |
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| IUPAC Name | [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate |
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| SMILES | COc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C34H27F3O5S3/c1-41-27-13-19-31(20-14-27)45(42-44(2,39)40,30-17-11-26(12-18-30)34(35,36)37)32-21-15-28(16-22-32)43-29-10-6-9-25(23-29)33(38)24-7-4-3-5-8-24/h3-23H,1-2H3 |
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| InChIKey | HOQIWTGDAACBJF-UHFFFAOYSA-N |
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| XLogP | 9.27 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.78 |
| LogP ≤ 5 | 9.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (CID 139989930) is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is COc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The InChIKey is HOQIWTGDAACBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3O5S3/c1-41-27-13-19-31(20-14-27)45(42-44(2,39)40,30-17-11-26(12-18-30)34(35,36)37)32-21-15-28(16-22-32)43-29-10-6-9-25(23-29)33(38)24-7-4-3-5-8-24/h3-23H,1-2H3.
What are the key properties of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate has a molecular weight of 668.78 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 139989930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).