2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene

C7H7FO2S — CID 170786495

IUPAC2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC(CF)=CC1
InChIInChI=1S/C7H7FO2S/c8-5-6-1-3-7(4-2-6)11(9)10/h1-3H,4-5H2
InChIKeyXZYPUYHHKUWZAU-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.89
Rot. Bonds1

About 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene

2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene (PubChem CID 170786495) has the molecular formula C7H7FO2S and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene
PubChem CID170786495
Molecular FormulaC7H7FO2S
Molecular Weight174.20 g/mol
Exact Mass174.02
IUPAC Name2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene
SMILESO=S(=O)=C1C=CC(CF)=CC1
InChIInChI=1S/C7H7FO2S/c8-5-6-1-3-7(4-2-6)11(9)10/h1-3H,4-5H2
InChIKeyXZYPUYHHKUWZAU-UHFFFAOYSA-N
XLogP0.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.89
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
2-Sulfonylindene
CID 88123948
4-Fluorocyclohexa-1,5-diene-1-sulfinate
CID 89057958
5-Sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 141039277
5-Sulfonyl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 142692100
5-Sulfinyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 151027861
1-Fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 153873601
5-Fluoro-6-sulfonylcyclohexa-1,3-diene
CID 154082560
(4S)-4-fluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 163511445
2-Fluorocyclohexa-1,5-diene-1-sulfinate
CID 164075193
2-Fluorocyclohexa-1,5-diene-1-sulfonyl chloride
CID 166858897
1-Fluoro-6-sulfonylcyclohexa-1,3-diene
CID 173223292

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene (CID 170786495) is 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene is O=S(=O)=C1C=CC(CF)=CC1.
What is the InChIKey of 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
The InChIKey is XZYPUYHHKUWZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2S/c8-5-6-1-3-7(4-2-6)11(9)10/h1-3H,4-5H2.
What are the key properties of 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene?
2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene has a molecular weight of 174.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-5-sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 170786495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).