About 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid
2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid (PubChem CID 123542595) has the molecular formula C31H33NO11S3
and a molecular weight of 691.80 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid.
Molecular Properties
| Compound Name | 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid |
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| PubChem CID | 123542595 |
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| Molecular Formula | C31H33NO11S3 |
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| Molecular Weight | 691.80 g/mol |
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| Exact Mass | 691.12 |
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| IUPAC Name | 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid |
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| SMILES | CC(C)(N)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1 |
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| InChI | InChI=1S/C31H33NO11S3/c1-30(2,3)20-6-16-26(28(18-20)45(35,36)37)44(33,34)27-17-15-25(19-29(27)46(38,39)40)42-23-9-7-21(8-10-23)41-22-11-13-24(14-12-22)43-31(4,5)32/h6-19H,32H2,1-5H3,(H,35,36,37)(H,38,39,40) |
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| InChIKey | OBRRJYJJDWPHEX-UHFFFAOYSA-N |
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| XLogP | 5.97 |
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| TPSA | 196.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 691.80 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?
The IUPAC name of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid (CID 123542595) is 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?
The canonical SMILES for 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid is CC(C)(N)Oc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)C)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?
The InChIKey is OBRRJYJJDWPHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO11S3/c1-30(2,3)20-6-16-26(28(18-20)45(35,36)37)44(33,34)27-17-15-25(19-29(27)46(38,39)40)42-23-9-7-21(8-10-23)41-22-11-13-24(14-12-22)43-31(4,5)32/h6-19H,32H2,1-5H3,(H,35,36,37)(H,38,39,40).
What are the key properties of 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid?
2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid has a molecular weight of 691.80 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-aminopropan-2-yloxy)phenoxy]phenoxy]-2-sulfophenyl]sulfonyl-5-tert-butylbenzenesulfonic acid is sourced from PubChem (CID 123542595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).