About 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile
1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile (PubChem CID 123305757) has the molecular formula C31H31NO7S2
and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile.
Molecular Properties
| Compound Name | 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile |
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| PubChem CID | 123305757 |
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| Molecular Formula | C31H31NO7S2 |
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| Molecular Weight | 593.72 g/mol |
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| Exact Mass | 593.15 |
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| IUPAC Name | 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile |
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| SMILES | C#CCC(O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.C#CCC(O)C(c1cccc(C#N)c1)S(C)(=O)=O |
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| InChI | InChI=1S/C18H18O4S.C13H13NO3S/c1-3-7-17(19)18(14-10-12-15(22-2)13-11-14)23(20,21)16-8-5-4-6-9-16;1-3-5-12(15)13(18(2,16)17)11-7-4-6-10(8-11)9-14/h1,4-6,8-13,17-19H,7H2,2H3;1,4,6-8,12-13,15H,5H2,2H3 |
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| InChIKey | LSFYJWZTBKYYSR-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 141.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 593.72 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
The IUPAC name of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile (CID 123305757) is 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile is C#CCC(O)C(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.C#CCC(O)C(c1cccc(C#N)c1)S(C)(=O)=O.
What is the InChIKey of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
The InChIKey is LSFYJWZTBKYYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S.C13H13NO3S/c1-3-7-17(19)18(14-10-12-15(22-2)13-11-14)23(20,21)16-8-5-4-6-9-16;1-3-5-12(15)13(18(2,16)17)11-7-4-6-10(8-11)9-14/h1,4-6,8-13,17-19H,7H2,2H3;1,4,6-8,12-13,15H,5H2,2H3.
What are the key properties of 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile?
1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile has a molecular weight of 593.72 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-1-(4-methoxyphenyl)pent-4-yn-2-ol;3-(2-hydroxy-1-methylsulfonylpent-4-ynyl)benzonitrile is sourced from PubChem (CID 123305757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).