About [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate
[4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate (PubChem CID 23538132) has the molecular formula C30H29FO9S2
and a molecular weight of 616.69 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate |
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| PubChem CID | 23538132 |
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| Molecular Formula | C30H29FO9S2 |
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| Molecular Weight | 616.69 g/mol |
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| Exact Mass | 616.12 |
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| IUPAC Name | [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate |
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| SMILES | COc1cc(-c2ccc(OCc3ccc(C)cc3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)c(F)c1 |
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| InChI | InChI=1S/C30H29FO9S2/c1-19-6-8-20(9-7-19)18-38-27-13-11-22(15-30(27)40-42(5,34)35)24-17-28(36-2)23(16-29(24)37-3)21-10-12-26(25(31)14-21)39-41(4,32)33/h6-17H,18H2,1-5H3 |
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| InChIKey | RAUNLZCOKWEHKY-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 114.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.69 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate (CID 23538132) is [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate is COc1cc(-c2ccc(OCc3ccc(C)cc3)c(OS(C)(=O)=O)c2)c(OC)cc1-c1ccc(OS(C)(=O)=O)c(F)c1.
What is the InChIKey of [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate?
The InChIKey is RAUNLZCOKWEHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO9S2/c1-19-6-8-20(9-7-19)18-38-27-13-11-22(15-30(27)40-42(5,34)35)24-17-28(36-2)23(16-29(24)37-3)21-10-12-26(25(31)14-21)39-41(4,32)33/h6-17H,18H2,1-5H3.
What are the key properties of [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate?
[4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate has a molecular weight of 616.69 g/mol, XLogP of 5.74, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]-2-fluorophenyl] methanesulfonate is sourced from PubChem (CID 23538132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).