About tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate (PubChem CID 76961998) has the molecular formula C63H63O12P3
and a molecular weight of 1105.11 g/mol. Its IUPAC name is tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate.
Molecular Properties
| Compound Name | tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate |
|---|
| PubChem CID | 76961998 |
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| Molecular Formula | C63H63O12P3 |
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| Molecular Weight | 1105.11 g/mol |
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| Exact Mass | 1104.35 |
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| IUPAC Name | tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate |
|---|
| SMILES | Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C |
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| InChI | InChI=1S/3C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h3*4-15H,1-3H3 |
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| InChIKey | IUJIYUAKFBGBCG-UHFFFAOYSA-N |
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| XLogP | 18.77 |
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| TPSA | 134.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 78 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1105.11 |
| LogP ≤ 5 | 18.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
The IUPAC name of tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate (CID 76961998) is tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate.
What is the SMILES notation for tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
The canonical SMILES for tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C.
What is the InChIKey of tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
The InChIKey is IUJIYUAKFBGBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21;1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h3*4-15H,1-3H3.
What are the key properties of tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate?
tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate has a molecular weight of 1105.11 g/mol, XLogP of 18.77, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 76961998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).