About 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid
1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid (PubChem CID 176755617) has the molecular formula C22H21F2IO9S
and a molecular weight of 626.37 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid.
Molecular Properties
| Compound Name | 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid |
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| PubChem CID | 176755617 |
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| Molecular Formula | C22H21F2IO9S |
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| Molecular Weight | 626.37 g/mol |
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| Exact Mass | 625.99 |
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| IUPAC Name | 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid |
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| SMILES | Cc1cc(I)c(OC(=O)c2ccccc2C(=O)OC(C)(C)C)c(C(=O)OCC(F)(F)S(=O)(=O)O)c1 |
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| InChI | InChI=1S/C22H21F2IO9S/c1-12-9-15(18(26)32-11-22(23,24)35(29,30)31)17(16(25)10-12)33-19(27)13-7-5-6-8-14(13)20(28)34-21(2,3)4/h5-10H,11H2,1-4H3,(H,29,30,31) |
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| InChIKey | BOJYZJZKHSBHCC-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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| TPSA | 133.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 626.37 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid (CID 176755617) is 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid is Cc1cc(I)c(OC(=O)c2ccccc2C(=O)OC(C)(C)C)c(C(=O)OCC(F)(F)S(=O)(=O)O)c1.
What is the InChIKey of 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?
The InChIKey is BOJYZJZKHSBHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2IO9S/c1-12-9-15(18(26)32-11-22(23,24)35(29,30)31)17(16(25)10-12)33-19(27)13-7-5-6-8-14(13)20(28)34-21(2,3)4/h5-10H,11H2,1-4H3,(H,29,30,31).
What are the key properties of 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid?
1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid has a molecular weight of 626.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-iodo-5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]oxybenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 176755617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).