4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione

C11H9F3O4S — CID 15546184

IUPAC4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O4S/c1-19(17,18)8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKeyXPPMOXUKWXPFRS-UHFFFAOYSA-N
MW294.25 g/mol
LogP1.79
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione

4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione (PubChem CID 15546184) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione
PubChem CID15546184
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Name4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O4S/c1-19(17,18)8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKeyXPPMOXUKWXPFRS-UHFFFAOYSA-N
XLogP1.79
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione (CID 15546184) is 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione?
The InChIKey is XPPMOXUKWXPFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4S/c1-19(17,18)8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione?
4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione has a molecular weight of 294.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methylsulfonylphenyl)butane-1,3-dione is sourced from PubChem (CID 15546184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).