About [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid
[[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid (PubChem CID 11707333) has the molecular formula C24H26BrF2N2O9PS
and a molecular weight of 667.42 g/mol. Its IUPAC name is [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid.
Molecular Properties
| Compound Name | [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid |
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| PubChem CID | 11707333 |
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| Molecular Formula | C24H26BrF2N2O9PS |
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| Molecular Weight | 667.42 g/mol |
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| Exact Mass | 666.02 |
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| IUPAC Name | [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid |
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| SMILES | CC(C)OC(=O)OC(C)OP(=O)(O)C(F)(F)c1ccc(Cn2c(-c3ccc(S(C)(=O)=O)cc3)c[nH]c2=O)cc1Br |
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| InChI | InChI=1S/C24H26BrF2N2O9PS/c1-14(2)36-23(31)37-15(3)38-39(32,33)24(26,27)19-10-5-16(11-20(19)25)13-29-21(12-28-22(29)30)17-6-8-18(9-7-17)40(4,34)35/h5-12,14-15H,13H2,1-4H3,(H,28,30)(H,32,33) |
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| InChIKey | YJANMNYXZYSFSL-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 153.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 667.42 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid?
The IUPAC name of [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid (CID 11707333) is [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid.
What is the SMILES notation for [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid?
The canonical SMILES for [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid is CC(C)OC(=O)OC(C)OP(=O)(O)C(F)(F)c1ccc(Cn2c(-c3ccc(S(C)(=O)=O)cc3)c[nH]c2=O)cc1Br.
What is the InChIKey of [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid?
The InChIKey is YJANMNYXZYSFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF2N2O9PS/c1-14(2)36-23(31)37-15(3)38-39(32,33)24(26,27)19-10-5-16(11-20(19)25)13-29-21(12-28-22(29)30)17-6-8-18(9-7-17)40(4,34)35/h5-12,14-15H,13H2,1-4H3,(H,28,30)(H,32,33).
What are the key properties of [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid?
[[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid has a molecular weight of 667.42 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[4-(4-methylsulfonylphenyl)-2-oxo-1H-imidazol-3-yl]methyl]phenyl]-difluoromethyl]-(1-propan-2-yloxycarbonyloxyethoxy)phosphinic acid is sourced from PubChem (CID 11707333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).