5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H13FO6S — CID 168598523

IUPAC5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(F)c2S(C)(=O)=O)C(=O)O1
InChIInChI=1S/C14H13FO6S/c1-14(2)20-12(16)9(13(17)21-14)7-8-5-4-6-10(15)11(8)22(3,18)19/h4-7H,1-3H3
InChIKeyAXNJEAYFYPAJQR-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.45
Rot. Bonds2

About 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168598523) has the molecular formula C14H13FO6S and a molecular weight of 328.32 g/mol. Its IUPAC name is 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168598523
Molecular FormulaC14H13FO6S
Molecular Weight328.32 g/mol
Exact Mass328.04
IUPAC Name5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cccc(F)c2S(C)(=O)=O)C(=O)O1
InChIInChI=1S/C14H13FO6S/c1-14(2)20-12(16)9(13(17)21-14)7-8-5-4-6-10(15)11(8)22(3,18)19/h4-7H,1-3H3
InChIKeyAXNJEAYFYPAJQR-UHFFFAOYSA-N
XLogP1.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(2,4-difluoro-3-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598325
5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599798
5-[[4-(difluoromethyl)-2,5-difluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598914
5-[(5-chloro-2-fluoro-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598910
5-[[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599181
5-[[2-bromo-3-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598511
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
5-[(5-fluoro-1-benzothiophen-6-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598958
2,2-dimethyl-5-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599167
5-[(3-ethoxy-2,4-difluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598355
5-[(4-chloro-3-fluorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600385
5-[[6-fluoro-3-methyl-2-(trifluoromethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599837

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168598523) is 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cccc(F)c2S(C)(=O)=O)C(=O)O1.
What is the InChIKey of 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is AXNJEAYFYPAJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO6S/c1-14(2)20-12(16)9(13(17)21-14)7-8-5-4-6-10(15)11(8)22(3,18)19/h4-7H,1-3H3.
What are the key properties of 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 328.32 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-2-methylsulfonylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168598523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).