About [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene (PubChem CID 135281201) has the molecular formula C32H20Cl3F3O4S3
and a molecular weight of 728.06 g/mol. Its IUPAC name is [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene.
Molecular Properties
| Compound Name | [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene |
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| PubChem CID | 135281201 |
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| Molecular Formula | C32H20Cl3F3O4S3 |
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| Molecular Weight | 728.06 g/mol |
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| Exact Mass | 725.95 |
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| IUPAC Name | [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene |
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| SMILES | Clc1ccc(Sc2ccc(Cl)cc2)cc1.O=C(c1ccccc1)c1ccc(Sc2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(Cl)c1 |
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| InChI | InChI=1S/C20H12ClF3O4S2.C12H8Cl2S/c21-17-12-14(19(25)13-4-2-1-3-5-13)6-11-18(17)29-16-9-7-15(8-10-16)28-30(26,27)20(22,23)24;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-12H;1-8H |
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| InChIKey | NAQORAGYCJCUQI-UHFFFAOYSA-N |
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| XLogP | 11.10 |
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| TPSA | 60.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 728.06 |
| LogP ≤ 5 | 11.10 |
| 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 [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene?
The IUPAC name of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene (CID 135281201) is [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene.
What is the SMILES notation for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene?
The canonical SMILES for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene is Clc1ccc(Sc2ccc(Cl)cc2)cc1.O=C(c1ccccc1)c1ccc(Sc2ccc(OS(=O)(=O)C(F)(F)F)cc2)c(Cl)c1.
What is the InChIKey of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene?
The InChIKey is NAQORAGYCJCUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3O4S2.C12H8Cl2S/c21-17-12-14(19(25)13-4-2-1-3-5-13)6-11-18(17)29-16-9-7-15(8-10-16)28-30(26,27)20(22,23)24;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-12H;1-8H.
What are the key properties of [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene?
[4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene has a molecular weight of 728.06 g/mol, XLogP of 11.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene is sourced from PubChem (CID 135281201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).