About tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane
tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane (PubChem CID 91278618) has the molecular formula C23H42O10S3
and a molecular weight of 574.78 g/mol. Its IUPAC name is tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane.
Molecular Properties
| Compound Name | tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane |
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| PubChem CID | 91278618 |
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| Molecular Formula | C23H42O10S3 |
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| Molecular Weight | 574.78 g/mol |
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| Exact Mass | 574.19 |
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| IUPAC Name | tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane |
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| SMILES | C=C(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(C(=O)OC)S(=O)(=O)C(C)(C)C.C=C(C)S(=O)(=O)C(C)(C)C |
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| InChI | InChI=1S/2C8H14O4S.C7H14O2S/c1-6(13(5,10)11)7(9)12-8(2,3)4;1-6(7(9)12-5)13(10,11)8(2,3)4;1-6(2)10(8,9)7(3,4)5/h2*1H2,2-5H3;1H2,2-5H3 |
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| InChIKey | ZHHOUJDNASZLGQ-UHFFFAOYSA-N |
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| XLogP | 3.51 |
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| TPSA | 155.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.78 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
The IUPAC name of tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane (CID 91278618) is tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane.
What is the SMILES notation for tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
The canonical SMILES for tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane is C=C(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(C(=O)OC)S(=O)(=O)C(C)(C)C.C=C(C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
The InChIKey is ZHHOUJDNASZLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O4S.C7H14O2S/c1-6(13(5,10)11)7(9)12-8(2,3)4;1-6(7(9)12-5)13(10,11)8(2,3)4;1-6(2)10(8,9)7(3,4)5/h2*1H2,2-5H3;1H2,2-5H3.
What are the key properties of tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane?
tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane has a molecular weight of 574.78 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylsulfonylprop-2-enoate;methyl 2-tert-butylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane is sourced from PubChem (CID 91278618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).