About [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 46206435) has the molecular formula C24H26ClFNO5PS
and a molecular weight of 525.97 g/mol. Its IUPAC name is [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate |
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| PubChem CID | 46206435 |
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| Molecular Formula | C24H26ClFNO5PS |
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| Molecular Weight | 525.97 g/mol |
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| Exact Mass | 525.09 |
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| IUPAC Name | [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate |
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| SMILES | Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c3)c(F)c2)cc1 |
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| InChI | InChI=1S/C24H26ClFNO5PS/c1-16-2-6-19(7-3-16)34-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-32-33(29,30)31/h2-9,12-13,28H,10-11,14-15,27H2,1H3,(H2,29,30,31) |
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| InChIKey | RKQWELQMLDKMRW-UHFFFAOYSA-N |
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| XLogP | 5.34 |
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| TPSA | 113.01 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.97 |
| LogP ≤ 5 | 5.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 46206435) is [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c3)c(F)c2)cc1.
What is the InChIKey of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is RKQWELQMLDKMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFNO5PS/c1-16-2-6-19(7-3-16)34-20-8-9-21(23(26)13-20)18-5-4-17(22(25)12-18)10-11-24(27,14-28)15-32-33(29,30)31/h2-9,12-13,28H,10-11,14-15,27H2,1H3,(H2,29,30,31).
What are the key properties of [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 525.97 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 46206435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).