About methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate
methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate (PubChem CID 157235228) has the molecular formula C19H26BrF3O12S4
and a molecular weight of 711.57 g/mol. Its IUPAC name is methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate.
Molecular Properties
| Compound Name | methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate |
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| PubChem CID | 157235228 |
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| Molecular Formula | C19H26BrF3O12S4 |
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| Molecular Weight | 711.57 g/mol |
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| Exact Mass | 709.94 |
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| IUPAC Name | methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate |
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| SMILES | COS(=O)(=O)C(F)(F)F.COS(=O)(=O)c1ccc(Br)cc1.COS(=O)(=O)c1ccc(C)cc1.COS(C)(=O)=O |
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| InChI | InChI=1S/C8H10O3S.C7H7BrO3S.C2H3F3O3S.C2H6O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2;1-11-12(9,10)7-4-2-6(8)3-5-7;1-8-9(6,7)2(3,4)5;1-5-6(2,3)4/h3-6H,1-2H3;2-5H,1H3;1H3;1-2H3 |
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| InChIKey | AUODCFYMHFFNNQ-UHFFFAOYSA-N |
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| XLogP | 3.19 |
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| TPSA | 173.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 711.57 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate?
The IUPAC name of methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate (CID 157235228) is methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate.
What is the SMILES notation for methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate?
The canonical SMILES for methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate is COS(=O)(=O)C(F)(F)F.COS(=O)(=O)c1ccc(Br)cc1.COS(=O)(=O)c1ccc(C)cc1.COS(C)(=O)=O.
What is the InChIKey of methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate?
The InChIKey is AUODCFYMHFFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.C7H7BrO3S.C2H3F3O3S.C2H6O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2;1-11-12(9,10)7-4-2-6(8)3-5-7;1-8-9(6,7)2(3,4)5;1-5-6(2,3)4/h3-6H,1-2H3;2-5H,1H3;1H3;1-2H3.
What are the key properties of methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate?
methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate has a molecular weight of 711.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate is sourced from PubChem (CID 157235228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).