About [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10305270) has the molecular formula C34H29F2N4O5PS
and a molecular weight of 674.67 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid.
Molecular Properties
| Compound Name | [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid |
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| PubChem CID | 10305270 |
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| Molecular Formula | C34H29F2N4O5PS |
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| Molecular Weight | 674.67 g/mol |
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| Exact Mass | 674.16 |
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| IUPAC Name | [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid |
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| SMILES | NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1 |
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| InChI | InChI=1S/C34H29F2N4O5PS/c35-34(36,46(41,42)43)28-20-16-25(17-21-28)23-33(27-8-2-1-3-9-27,40-31-12-6-5-11-30(31)38-39-40)22-24-14-18-26(19-15-24)29-10-4-7-13-32(29)47(37,44)45/h1-21H,22-23H2,(H2,37,44,45)(H2,41,42,43) |
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| InChIKey | RCYZJMHAZBYKMI-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 148.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 674.67 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid (CID 10305270) is [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid is NS(=O)(=O)c1ccccc1-c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is RCYZJMHAZBYKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N4O5PS/c35-34(36,46(41,42)43)28-20-16-25(17-21-28)23-33(27-8-2-1-3-9-27,40-31-12-6-5-11-30(31)38-39-40)22-24-14-18-26(19-15-24)29-10-4-7-13-32(29)47(37,44)45/h1-21H,22-23H2,(H2,37,44,45)(H2,41,42,43).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 674.67 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).