About 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium (PubChem CID 18381183) has the molecular formula C42H40N2O7S2
and a molecular weight of 748.92 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium.
Molecular Properties
| Compound Name | 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium |
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| PubChem CID | 18381183 |
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| Molecular Formula | C42H40N2O7S2 |
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| Molecular Weight | 748.92 g/mol |
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| Exact Mass | 748.23 |
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| IUPAC Name | 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium |
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| SMILES | Cc1ccc(S(=O)(=O)[O-])cc1.c1cc(COc2ccc([S+](c3ccc(OCc4ccncc4)cc3)c3ccc(OC4CCCCO4)cc3)cc2)ccn1 |
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| InChI | InChI=1S/C35H33N2O4S.C7H8O3S/c1-2-24-38-35(3-1)41-31-8-14-34(15-9-31)42(32-10-4-29(5-11-32)39-25-27-16-20-36-21-17-27)33-12-6-30(7-13-33)40-26-28-18-22-37-23-19-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23,35H,1-3,24-26H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1 |
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| InChIKey | MDILQIPKEKNFCG-UHFFFAOYSA-M |
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| XLogP | 8.53 |
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| TPSA | 119.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 748.92 |
| LogP ≤ 5 | 8.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
The IUPAC name of 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium (CID 18381183) is 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium.
What is the SMILES notation for 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
The canonical SMILES for 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium is Cc1ccc(S(=O)(=O)[O-])cc1.c1cc(COc2ccc([S+](c3ccc(OCc4ccncc4)cc3)c3ccc(OC4CCCCO4)cc3)cc2)ccn1.
What is the InChIKey of 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
The InChIKey is MDILQIPKEKNFCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H33N2O4S.C7H8O3S/c1-2-24-38-35(3-1)41-31-8-14-34(15-9-31)42(32-10-4-29(5-11-32)39-25-27-16-20-36-21-17-27)33-12-6-30(7-13-33)40-26-28-18-22-37-23-19-28;1-6-2-4-7(5-3-6)11(8,9)10/h4-23,35H,1-3,24-26H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?
4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium has a molecular weight of 748.92 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;[4-(oxan-2-yloxy)phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 18381183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).