About 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 134817650) has the molecular formula C23H37N3O9S
and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate |
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| PubChem CID | 134817650 |
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| Molecular Formula | C23H37N3O9S |
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| Molecular Weight | 531.63 g/mol |
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| Exact Mass | 531.23 |
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| IUPAC Name | 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[C@@H](CN=[N+]=[N-])COC2CCCCO2)cc1 |
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| InChI | InChI=1S/C23H37N3O9S/c1-20-5-7-22(8-6-20)36(27,28)35-17-15-31-13-11-29-10-12-30-14-16-32-21(18-25-26-24)19-34-23-4-2-3-9-33-23/h5-8,21,23H,2-4,9-19H2,1H3/t21-,23?/m0/s1 |
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| InChIKey | JNJHGWIXJZLZRM-BBQAJUCSSA-N |
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| XLogP | 2.99 |
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| TPSA | 147.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.63 |
| LogP ≤ 5 | 2.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 134817650) is 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCO[C@@H](CN=[N+]=[N-])COC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is JNJHGWIXJZLZRM-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H37N3O9S/c1-20-5-7-22(8-6-20)36(27,28)35-17-15-31-13-11-29-10-12-30-14-16-32-21(18-25-26-24)19-34-23-4-2-3-9-33-23/h5-8,21,23H,2-4,9-19H2,1H3/t21-,23?/m0/s1.
What are the key properties of 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 531.63 g/mol, XLogP of 2.99, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(2S)-1-azido-3-(oxan-2-yloxy)propan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134817650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).