About (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one
(E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 52940858) has the molecular formula C23H13Cl3F4O3S
and a molecular weight of 551.77 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one |
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| PubChem CID | 52940858 |
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| Molecular Formula | C23H13Cl3F4O3S |
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| Molecular Weight | 551.77 g/mol |
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| Exact Mass | 549.96 |
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| IUPAC Name | (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one |
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| SMILES | O=C(/C(=C\c1ccc(F)cc1C(F)(F)F)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C23H13Cl3F4O3S/c24-16-5-2-14(3-6-16)22(31)21(10-15-4-7-17(27)11-18(15)23(28,29)30)34(32,33)12-13-1-8-19(25)20(26)9-13/h1-11H,12H2/b21-10+ |
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| InChIKey | YNEGMWNHTVHOLQ-UFFVCSGVSA-N |
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| XLogP | 7.64 |
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| TPSA | 51.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.77 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 52940858) is (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C(=C\c1ccc(F)cc1C(F)(F)F)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is YNEGMWNHTVHOLQ-UFFVCSGVSA-N. The full InChI is InChI=1S/C23H13Cl3F4O3S/c24-16-5-2-14(3-6-16)22(31)21(10-15-4-7-17(27)11-18(15)23(28,29)30)34(32,33)12-13-1-8-19(25)20(26)9-13/h1-11H,12H2/b21-10+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 551.77 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfonyl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52940858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).