About [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (PubChem CID 163186179) has the molecular formula C28H23Cl3O4S
and a molecular weight of 561.91 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.
Molecular Properties
| Compound Name | [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate |
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| PubChem CID | 163186179 |
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| Molecular Formula | C28H23Cl3O4S |
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| Molecular Weight | 561.91 g/mol |
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| Exact Mass | 560.04 |
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| IUPAC Name | [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate |
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| SMILES | C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1 |
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| InChI | InChI=1S/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3/t16-,19+/m0/s1 |
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| InChIKey | SGKXXAIIXVXKBG-QFBILLFUSA-N |
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| XLogP | 8.50 |
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| TPSA | 63.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.91 |
| LogP ≤ 5 | 8.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The IUPAC name of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate (CID 163186179) is [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](c3c(Cl)cccc3Cl)CC2=O)c1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
The InChIKey is SGKXXAIIXVXKBG-QFBILLFUSA-N. The full InChI is InChI=1S/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate?
[(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate has a molecular weight of 561.91 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 2-[4-chloro-3-[(4R)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate is sourced from PubChem (CID 163186179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).