5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H17F3O6S — CID 59650561

IUPAC5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)(=O)c3cc(C(F)(F)F)ccc32)C(=O)O1
InChIInChI=1S/C26H17F3O6S/c1-25(2)34-23(30)22(24(31)35-25)21-17-10-8-15(14-6-4-3-5-7-14)12-19(17)36(32,33)20-13-16(26(27,28)29)9-11-18(20)21/h3-13H,1-2H3
InChIKeyZFJZXXJALJCZPW-UHFFFAOYSA-N
MW514.48 g/mol
LogP5.16
Rot. Bonds1

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

5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 59650561) has the molecular formula C26H17F3O6S and a molecular weight of 514.48 g/mol. Its IUPAC name is 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID59650561
Molecular FormulaC26H17F3O6S
Molecular Weight514.48 g/mol
Exact Mass514.07
IUPAC Name5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)(=O)c3cc(C(F)(F)F)ccc32)C(=O)O1
InChIInChI=1S/C26H17F3O6S/c1-25(2)34-23(30)22(24(31)35-25)21-17-10-8-15(14-6-4-3-5-7-14)12-19(17)36(32,33)20-13-16(26(27,28)29)9-11-18(20)21/h3-13H,1-2H3
InChIKeyZFJZXXJALJCZPW-UHFFFAOYSA-N
XLogP5.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 59650561) is 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2c3ccc(-c4ccccc4)cc3S(=O)(=O)c3cc(C(F)(F)F)ccc32)C(=O)O1.
What is the InChIKey of 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZFJZXXJALJCZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3O6S/c1-25(2)34-23(30)22(24(31)35-25)21-17-10-8-15(14-6-4-3-5-7-14)12-19(17)36(32,33)20-13-16(26(27,28)29)9-11-18(20)21/h3-13H,1-2H3.
What are the key properties of 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 514.48 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10,10-dioxo-3-phenyl-6-(trifluoromethyl)thioxanthen-9-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 59650561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).