About [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite
[2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite (PubChem CID 22361126) has the molecular formula C38H56O9S2
and a molecular weight of 720.99 g/mol. Its IUPAC name is [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite.
Molecular Properties
| Compound Name | [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite |
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| PubChem CID | 22361126 |
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| Molecular Formula | C38H56O9S2 |
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| Molecular Weight | 720.99 g/mol |
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| Exact Mass | 720.34 |
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| IUPAC Name | [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite |
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| SMILES | C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1.CC(C)OS(=O)(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C19H30O5S.C19H26O4S/c1-14(2)23-25(20,21)24-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(3,4)5;1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h10-14,17-18H,6-9H2,1-5H3;1,10-13,17-18H,6-9,14H2,2-4H3 |
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| InChIKey | AKLXGQUTUFHDKS-UHFFFAOYSA-N |
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| XLogP | 8.28 |
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| TPSA | 106.59 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 | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 720.99 |
| LogP ≤ 5 | 8.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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 [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
The IUPAC name of [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite (CID 22361126) is [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite.
What is the SMILES notation for [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
The canonical SMILES for [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite is C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1.CC(C)OS(=O)(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
The InChIKey is AKLXGQUTUFHDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5S.C19H26O4S/c1-14(2)23-25(20,21)24-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(3,4)5;1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h10-14,17-18H,6-9H2,1-5H3;1,10-13,17-18H,6-9,14H2,2-4H3.
What are the key properties of [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite?
[2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite has a molecular weight of 720.99 g/mol, XLogP of 8.28, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenoxy)cyclohexyl] propan-2-yl sulfate;[2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite is sourced from PubChem (CID 22361126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).