5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H19FO6S — CID 71131739

IUPAC5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(CF)cc3S(=O)(=O)c3cc(-c4ccccc4)ccc32)C(=O)O1
InChIInChI=1S/C26H19FO6S/c1-26(2)32-24(28)23(25(29)33-26)22-18-10-8-15(14-27)12-20(18)34(30,31)21-13-17(9-11-19(21)22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3
InChIKeyVTAVWKMYGBDPAZ-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.61
Rot. Bonds2

About 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 71131739) has the molecular formula C26H19FO6S and a molecular weight of 478.50 g/mol. Its IUPAC name is 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID71131739
Molecular FormulaC26H19FO6S
Molecular Weight478.50 g/mol
Exact Mass478.09
IUPAC Name5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(CF)cc3S(=O)(=O)c3cc(-c4ccccc4)ccc32)C(=O)O1
InChIInChI=1S/C26H19FO6S/c1-26(2)32-24(28)23(25(29)33-26)22-18-10-8-15(14-27)12-20(18)34(30,31)21-13-17(9-11-19(21)22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3
InChIKeyVTAVWKMYGBDPAZ-UHFFFAOYSA-N
XLogP4.61
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[10,10-Dioxo-3-phenyl-6-[4-(trifluoromethyl)phenyl]thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 57894842
5-[10,10-Dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59650561
5-[3-[4-(Fluoromethyl)phenyl]-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 70961872
2,2-Dimethyl-5-[10-oxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
CID 71039313
2-methoxypropan-2-yl (2E)-3-oxo-2-[3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]propanoate
CID 143462454
2,2-Dimethyl-5-[3-(4-methylphenyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
CID 59650445
5-[10,10-Dihydroxy-3-(4-methylphenyl)-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143462457
5-[3-Cyclohexa-1,3-dien-1-yl-10-methylidene-6-(4-methylphenyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 143599067
2,2-Dimethyl-5-[3-(4-methylphenyl)-10-oxo-6-phenylthioxanthen-9-ylidene]-1,3-dioxane-4,6-dione
CID 143633835
2,2-Dimethyl-5-(2-phenylthiochromen-4-ylidene)-1,3-dioxane-4,6-dione
CID 21822979
2,2-Dimethyl-5-[[4-(2-methylsulfinylphenyl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598871
5-[[2-(Benzenesulfonyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600450

Frequently Asked Questions

What is the IUPAC name of 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 71131739) is 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2c3ccc(CF)cc3S(=O)(=O)c3cc(-c4ccccc4)ccc32)C(=O)O1.
What is the InChIKey of 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VTAVWKMYGBDPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FO6S/c1-26(2)32-24(28)23(25(29)33-26)22-18-10-8-15(14-27)12-20(18)34(30,31)21-13-17(9-11-19(21)22)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3.
What are the key properties of 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 478.50 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(fluoromethyl)-10,10-dioxo-6-phenylthioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 71131739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).