About 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 23516613) has the molecular formula C29H44O10S4
and a molecular weight of 680.93 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate |
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| PubChem CID | 23516613 |
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| Molecular Formula | C29H44O10S4 |
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| Molecular Weight | 680.93 g/mol |
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| Exact Mass | 680.18 |
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| IUPAC Name | 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OCCOCCOCCSCCCSCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C29H44O10S4/c1-26-4-8-28(9-5-26)42(30,31)38-18-16-34-12-14-36-20-24-40-22-3-23-41-25-21-37-15-13-35-17-19-39-43(32,33)29-10-6-27(2)7-11-29/h4-11H,3,12-25H2,1-2H3 |
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| InChIKey | XGEGHPLHEDYEGO-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.93 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 23516613) is 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCSCCCSCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is XGEGHPLHEDYEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O10S4/c1-26-4-8-28(9-5-26)42(30,31)38-18-16-34-12-14-36-20-24-40-22-3-23-41-25-21-37-15-13-35-17-19-39-43(32,33)29-10-6-27(2)7-11-29/h4-11H,3,12-25H2,1-2H3.
What are the key properties of 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 680.93 g/mol, XLogP of 4.34, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23516613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).