About 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid (PubChem CID 71738348) has the molecular formula C28H32ClNO7S
and a molecular weight of 562.08 g/mol. Its IUPAC name is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid |
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| PubChem CID | 71738348 |
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| Molecular Formula | C28H32ClNO7S |
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| Molecular Weight | 562.08 g/mol |
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| Exact Mass | 561.16 |
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| IUPAC Name | 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid |
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| SMILES | Cc1ccc(S(=O)(=O)O)cc1.O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C21H24ClNO4.C7H8O3S/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,17H,1-4,13-15H2,(H,24,25);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1 |
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| InChIKey | RVALMYWHCXCOEY-LMOVPXPDSA-N |
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| XLogP | 6.08 |
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| TPSA | 113.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.08 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid (CID 71738348) is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?
The InChIKey is RVALMYWHCXCOEY-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24ClNO4.C7H8O3S/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,17H,1-4,13-15H2,(H,24,25);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1.
What are the key properties of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 562.08 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71738348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).