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

C6H5FO2S — CID 154082560

IUPAC5-fluoro-6-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=CC1F
InChIInChI=1S/C6H5FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-5H
InChIKeySTXQWAUVNKCESC-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.50
Rot. Bonds

About 5-fluoro-6-sulfonylcyclohexa-1,3-diene

5-fluoro-6-sulfonylcyclohexa-1,3-diene (PubChem CID 154082560) has the molecular formula C6H5FO2S and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-fluoro-6-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-6-sulfonylcyclohexa-1,3-diene
PubChem CID154082560
Molecular FormulaC6H5FO2S
Molecular Weight160.17 g/mol
Exact Mass160.00
IUPAC Name5-fluoro-6-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC=CC1F
InChIInChI=1S/C6H5FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-5H
InChIKeySTXQWAUVNKCESC-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
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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Related Compounds

Sulfonylbenzene
CID 18756164
Sulfinylbenzene
CID 20371034
Cyclohexa-1,3-diene-1-sulfonyl chloride
CID 23194369
1-Chloro-4-sulfonyl-benzene
CID 87840553
4-Fluorocyclohexa-2,4-diene-1-sulfinate
CID 70301961
2,4-Difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 88992426
2,3,4-Trifluorocyclohexa-1,5-diene-1-sulfonic acid
CID 89038049
4-Fluorocyclohexa-1,5-diene-1-sulfinate
CID 89057958
2,4-Difluorocyclohexa-1,3-diene-1-sulfinate
CID 89640866
(4R)-2,4-difluorocyclohexa-1,5-diene-1-sulfonic acid
CID 90055942
2,6-Difluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 123139507
4-Fluorocyclohexa-1,3-diene-1-sulfinate
CID 123189194

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-6-sulfonylcyclohexa-1,3-diene (CID 154082560) is 5-fluoro-6-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-6-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-6-sulfonylcyclohexa-1,3-diene is O=S(=O)=C1C=CC=CC1F.
What is the InChIKey of 5-fluoro-6-sulfonylcyclohexa-1,3-diene?
The InChIKey is STXQWAUVNKCESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FO2S/c7-5-3-1-2-4-6(5)10(8)9/h1-5H.
What are the key properties of 5-fluoro-6-sulfonylcyclohexa-1,3-diene?
5-fluoro-6-sulfonylcyclohexa-1,3-diene has a molecular weight of 160.17 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 154082560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).