About [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538555) has the molecular formula C30H29FO10S2
and a molecular weight of 632.68 g/mol. Its IUPAC name is [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| PubChem CID | 23538555 |
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| Molecular Formula | C30H29FO10S2 |
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| Molecular Weight | 632.68 g/mol |
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| Exact Mass | 632.12 |
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| IUPAC Name | [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| SMILES | COCOc1c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c(-c2ccc(OCc3ccccc3)c(F)c2)c1OS(C)(=O)=O |
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| InChI | InChI=1S/C30H29FO10S2/c1-36-19-39-29-24(21-10-13-23(14-11-21)40-42(3,32)33)17-27(37-2)28(30(29)41-43(4,34)35)22-12-15-26(25(31)16-22)38-18-20-8-6-5-7-9-20/h5-17H,18-19H2,1-4H3 |
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| InChIKey | FABKVTFPOJOPJF-UHFFFAOYSA-N |
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| XLogP | 5.41 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.68 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538555) is [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COCOc1c(-c2ccc(OS(C)(=O)=O)cc2)cc(OC)c(-c2ccc(OCc3ccccc3)c(F)c2)c1OS(C)(=O)=O.
What is the InChIKey of [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is FABKVTFPOJOPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FO10S2/c1-36-19-39-29-24(21-10-13-23(14-11-21)40-42(3,32)33)17-27(37-2)28(30(29)41-43(4,34)35)22-12-15-26(25(31)16-22)38-18-20-8-6-5-7-9-20/h5-17H,18-19H2,1-4H3.
What are the key properties of [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 632.68 g/mol, XLogP of 5.41, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).