About 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate (PubChem CID 19578938) has the molecular formula C38H32N2O8P2S2-2
and a molecular weight of 770.76 g/mol. Its IUPAC name is 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate.
Molecular Properties
| Compound Name | 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate |
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| PubChem CID | 19578938 |
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| Molecular Formula | C38H32N2O8P2S2-2 |
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| Molecular Weight | 770.76 g/mol |
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| Exact Mass | 770.11 |
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| IUPAC Name | 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate |
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| SMILES | O=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1NCCNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C38H34N2O8P2S2/c41-49(29-13-5-1-6-14-29,30-15-7-2-8-16-30)37-27-33(51(43,44)45)21-23-35(37)39-25-26-40-36-24-22-34(52(46,47)48)28-38(36)50(42,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,27-28,39-40H,25-26H2,(H,43,44,45)(H,46,47,48)/p-2 |
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| InChIKey | WFHACSVWZATLBX-UHFFFAOYSA-L |
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| XLogP | 4.30 |
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| TPSA | 172.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 770.76 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate?
The IUPAC name of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate (CID 19578938) is 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate.
What is the SMILES notation for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate?
The canonical SMILES for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate is O=P(c1ccccc1)(c1ccccc1)c1cc(S(=O)(=O)[O-])ccc1NCCNc1ccc(S(=O)(=O)[O-])cc1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate?
The InChIKey is WFHACSVWZATLBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H34N2O8P2S2/c41-49(29-13-5-1-6-14-29,30-15-7-2-8-16-30)37-27-33(51(43,44)45)21-23-35(37)39-25-26-40-36-24-22-34(52(46,47)48)28-38(36)50(42,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24,27-28,39-40H,25-26H2,(H,43,44,45)(H,46,47,48)/p-2.
What are the key properties of 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate?
3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate has a molecular weight of 770.76 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-4-[2-(2-diphenylphosphoryl-4-sulfonatoanilino)ethylamino]benzenesulfonate is sourced from PubChem (CID 19578938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).