1-fluoro-6-sulfonylcyclohexa-1,3-diene

C6H5FO2S — CID 173223292

IUPAC1-fluoro-6-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1CC=CC=C1F
InChIInChI=1S/C6H5FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-3H,4H2
InChIKeyWXNYLVXLKQSDHT-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.85
Rot. Bonds

About 1-fluoro-6-sulfonylcyclohexa-1,3-diene

1-fluoro-6-sulfonylcyclohexa-1,3-diene (PubChem CID 173223292) has the molecular formula C6H5FO2S and a molecular weight of 160.17 g/mol. Its IUPAC name is 1-fluoro-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-6-sulfonylcyclohexa-1,3-diene
PubChem CID173223292
Molecular FormulaC6H5FO2S
Molecular Weight160.17 g/mol
Exact Mass160.00
IUPAC Name1-fluoro-6-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1CC=CC=C1F
InChIInChI=1S/C6H5FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-3H,4H2
InChIKeyWXNYLVXLKQSDHT-UHFFFAOYSA-N
XLogP0.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-fluoro-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-6-sulfonylcyclohexa-1,3-diene (CID 173223292) is 1-fluoro-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-6-sulfonylcyclohexa-1,3-diene is O=S(=O)=C1CC=CC=C1F.
What is the InChIKey of 1-fluoro-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is WXNYLVXLKQSDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-3H,4H2.
What are the key properties of 1-fluoro-6-sulfonylcyclohexa-1,3-diene?
1-fluoro-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 160.17 g/mol, XLogP of 0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 173223292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).