About [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate
[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10008518) has the molecular formula C35H38O6S
and a molecular weight of 586.75 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate |
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| PubChem CID | 10008518 |
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| Molecular Formula | C35H38O6S |
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| Molecular Weight | 586.75 g/mol |
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| Exact Mass | 586.24 |
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| IUPAC Name | [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate |
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| SMILES | CC/C=C\COC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1 |
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| InChI | InChI=1S/C35H38O6S/c1-4-5-12-25-39-26-33(41-42(36,37)34-23-17-28(2)18-24-34)27-40-35(29-13-8-6-9-14-29,30-15-10-7-11-16-30)31-19-21-32(38-3)22-20-31/h5-24,33H,4,25-27H2,1-3H3/b12-5-/t33-/m0/s1 |
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| InChIKey | KBGFSUHSRXURRN-KYWPKCELSA-N |
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| XLogP | 7.07 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.75 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate (CID 10008518) is [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate is CC/C=C\COC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is KBGFSUHSRXURRN-KYWPKCELSA-N. The full InChI is InChI=1S/C35H38O6S/c1-4-5-12-25-39-26-33(41-42(36,37)34-23-17-28(2)18-24-34)27-40-35(29-13-8-6-9-14-29,30-15-10-7-11-16-30)31-19-21-32(38-3)22-20-31/h5-24,33H,4,25-27H2,1-3H3/b12-5-/t33-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate?
[(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 586.75 g/mol, XLogP of 7.07, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10008518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).