About tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate
tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate (PubChem CID 153465315) has the molecular formula C38H28Na4O6P2S2
and a molecular weight of 798.68 g/mol. Its IUPAC name is tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate.
Molecular Properties
| Compound Name | tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate |
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| PubChem CID | 153465315 |
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| Molecular Formula | C38H28Na4O6P2S2 |
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| Molecular Weight | 798.68 g/mol |
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| Exact Mass | 798.04 |
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| IUPAC Name | tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate |
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| SMILES | O=S(=O)([O-])c1cccc(P(Cc2cc[c-]cc2-c2c[c-]ccc2CP(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c2ccccc2)c1.[Na+].[Na+].[Na+].[Na+] |
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| InChI | InChI=1S/C38H30O6P2S2.4Na/c39-47(40,41)35-21-11-19-33(25-35)45(31-15-3-1-4-16-31)27-29-13-7-9-23-37(29)38-24-10-8-14-30(38)28-46(32-17-5-2-6-18-32)34-20-12-22-36(26-34)48(42,43)44;;;;/h1-8,11-26H,27-28H2,(H,39,40,41)(H,42,43,44);;;;/q-2;4*+1/p-2 |
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| InChIKey | MDPUHTOBTOCATL-UHFFFAOYSA-L |
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| XLogP | -5.96 |
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| TPSA | 114.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 798.68 |
| LogP ≤ 5 | -5.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Analyze tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?
The IUPAC name of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate (CID 153465315) is tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate.
What is the SMILES notation for tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?
The canonical SMILES for tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate is O=S(=O)([O-])c1cccc(P(Cc2cc[c-]cc2-c2c[c-]ccc2CP(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c2ccccc2)c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?
The InChIKey is MDPUHTOBTOCATL-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H30O6P2S2.4Na/c39-47(40,41)35-21-11-19-33(25-35)45(31-15-3-1-4-16-31)27-29-13-7-9-23-37(29)38-24-10-8-14-30(38)28-46(32-17-5-2-6-18-32)34-20-12-22-36(26-34)48(42,43)44;;;;/h1-8,11-26H,27-28H2,(H,39,40,41)(H,42,43,44);;;;/q-2;4*+1/p-2.
What are the key properties of tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate?
tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate has a molecular weight of 798.68 g/mol, XLogP of -5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[phenyl-[[2-[2-[[phenyl-(3-sulfonatophenyl)phosphanyl]methyl]benzene-5-id-1-yl]benzene-4-id-1-yl]methyl]phosphanyl]benzenesulfonate is sourced from PubChem (CID 153465315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).