About 2-chloro-5-sulfonylcyclohexa-1,3-diene
2-chloro-5-sulfonylcyclohexa-1,3-diene (PubChem CID 87840553) has the molecular formula C6H5ClO2S
and a molecular weight of 176.62 g/mol. Its IUPAC name is 2-chloro-5-sulfonylcyclohexa-1,3-diene.
Molecular Properties
| Compound Name | 2-chloro-5-sulfonylcyclohexa-1,3-diene |
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| PubChem CID | 87840553 |
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| Molecular Formula | C6H5ClO2S |
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| Molecular Weight | 176.62 g/mol |
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| Exact Mass | 175.97 |
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| IUPAC Name | 2-chloro-5-sulfonylcyclohexa-1,3-diene |
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| SMILES | O=S(=O)=C1C=CC(Cl)=CC1 |
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| InChI | InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-3H,4H2 |
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| InChIKey | MJQZCPYTTNKGOC-UHFFFAOYSA-N |
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| XLogP | 1.12 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 176.62 |
| LogP ≤ 5 | 1.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-chloro-5-sulfonylcyclohexa-1,3-diene (CID 87840553) is 2-chloro-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-5-sulfonylcyclohexa-1,3-diene is O=S(=O)=C1C=CC(Cl)=CC1.
What is the InChIKey of 2-chloro-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is MJQZCPYTTNKGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-3H,4H2.
What are the key properties of 2-chloro-5-sulfonylcyclohexa-1,3-diene?
2-chloro-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 176.62 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 87840553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).