About [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69354367) has the molecular formula C29H33NO8S
and a molecular weight of 555.65 g/mol. Its IUPAC name is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate |
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| PubChem CID | 69354367 |
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| Molecular Formula | C29H33NO8S |
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| Molecular Weight | 555.65 g/mol |
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| Exact Mass | 555.19 |
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| IUPAC Name | [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate |
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| SMILES | CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1 |
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| InChI | InChI=1S/C29H33NO8S/c1-2-8-22-21-25(37-24-9-4-3-5-10-24)14-17-27(22)36-20-7-19-35-23-12-15-26(16-13-23)39(33,34)30-18-6-11-28(30)38-29(31)32/h3-5,9-10,12-17,21,28H,2,6-8,11,18-20H2,1H3,(H,31,32)/t28-/m1/s1 |
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| InChIKey | RTJDMVYUNDLGHZ-MUUNZHRXSA-N |
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| XLogP | 6.08 |
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| TPSA | 111.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.65 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (CID 69354367) is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1.
What is the InChIKey of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is RTJDMVYUNDLGHZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33NO8S/c1-2-8-22-21-25(37-24-9-4-3-5-10-24)14-17-27(22)36-20-7-19-35-23-12-15-26(16-13-23)39(33,34)30-18-6-11-28(30)38-29(31)32/h3-5,9-10,12-17,21,28H,2,6-8,11,18-20H2,1H3,(H,31,32)/t28-/m1/s1.
What are the key properties of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 555.65 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69354367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).