5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene

C13H11F3O3S — CID 24785396

IUPAC5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCc1ccc(S(=O)(=O)C2(F)C3C=CC(O3)C2(F)F)cc1
InChIInChI=1S/C13H11F3O3S/c1-8-2-4-9(5-3-8)20(17,18)13(16)11-7-6-10(19-11)12(13,14)15/h2-7,10-11H,1H3
InChIKeyOSBSWLHWNGDNJT-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.41
Rot. Bonds2

About 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene

5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 24785396) has the molecular formula C13H11F3O3S and a molecular weight of 304.29 g/mol. Its IUPAC name is 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID24785396
Molecular FormulaC13H11F3O3S
Molecular Weight304.29 g/mol
Exact Mass304.04
IUPAC Name5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCc1ccc(S(=O)(=O)C2(F)C3C=CC(O3)C2(F)F)cc1
InChIInChI=1S/C13H11F3O3S/c1-8-2-4-9(5-3-8)20(17,18)13(16)11-7-6-10(19-11)12(13,14)15/h2-7,10-11H,1H3
InChIKeyOSBSWLHWNGDNJT-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
CID 101190137
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965
(2S,3R)-3-(4-methylphenyl)sulfonyl-2-(trifluoromethylselanyl)oxane
CID 139188981
1-[2-(3-Fluoro-3-methylbutoxy)propan-2-ylsulfonyl]-4-methylbenzene
CID 68372281
1-Methylsulfonyl-4-(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 89433166
1-(1,1-Difluoropropoxymethyl)-4-methylsulfonylbenzene
CID 90124987
1-(1,1-Difluoroethoxymethyl)-4-methylsulfonylbenzene
CID 90221795
2-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445047
2,4-Dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445107
4-Ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 138678124
(5R)-5-(2-fluorophenyl)sulfonyl-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 140479696
(3Z)-3-[(2,4-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolane
CID 140993499

Frequently Asked Questions

What is the IUPAC name of 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 24785396) is 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene is Cc1ccc(S(=O)(=O)C2(F)C3C=CC(O3)C2(F)F)cc1.
What is the InChIKey of 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is OSBSWLHWNGDNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3S/c1-8-2-4-9(5-3-8)20(17,18)13(16)11-7-6-10(19-11)12(13,14)15/h2-7,10-11H,1H3.
What are the key properties of 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene?
5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 304.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trifluoro-6-(4-methylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 24785396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).