About 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride
2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride (PubChem CID 14341571) has the molecular formula C18H18Cl2N2O12S2
and a molecular weight of 589.38 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride.
Molecular Properties
| Compound Name | 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride |
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| PubChem CID | 14341571 |
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| Molecular Formula | C18H18Cl2N2O12S2 |
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| Molecular Weight | 589.38 g/mol |
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| Exact Mass | 587.97 |
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| IUPAC Name | 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride |
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| SMILES | O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(OCCOCCOCCOc2cc([N+](=O)[O-])ccc2S(=O)(=O)Cl)c1 |
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| InChI | InChI=1S/C18H18Cl2N2O12S2/c19-35(27,28)17-3-1-13(21(23)24)11-15(17)33-9-7-31-5-6-32-8-10-34-16-12-14(22(25)26)2-4-18(16)36(20,29)30/h1-4,11-12H,5-10H2 |
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| InChIKey | CXYGOJXMASDGFY-UHFFFAOYSA-N |
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| XLogP | 2.85 |
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| TPSA | 191.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 15 |
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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 | 589.38 |
| LogP ≤ 5 | 2.85 |
| 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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride (CID 14341571) is 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(OCCOCCOCCOc2cc([N+](=O)[O-])ccc2S(=O)(=O)Cl)c1.
What is the InChIKey of 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride?
The InChIKey is CXYGOJXMASDGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O12S2/c19-35(27,28)17-3-1-13(21(23)24)11-15(17)33-9-7-31-5-6-32-8-10-34-16-12-14(22(25)26)2-4-18(16)36(20,29)30/h1-4,11-12H,5-10H2.
What are the key properties of 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride?
2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride has a molecular weight of 589.38 g/mol, XLogP of 2.85, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 14341571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).