5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

C18H19F3O5S — CID 58764998

IUPAC5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)C(=O)C1
InChIInChI=1S/C18H19F3O5S/c1-17(2)7-13(22)15(14(23)8-17)16(24)12-5-4-11(18(19,20)21)6-10(12)9-27(3,25)26/h4-6,15H,7-9H2,1-3H3
InChIKeyONJCXAWTHBAFLH-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.01
Rot. Bonds4

About 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione

5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (PubChem CID 58764998) has the molecular formula C18H19F3O5S and a molecular weight of 404.41 g/mol. Its IUPAC name is 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
PubChem CID58764998
Molecular FormulaC18H19F3O5S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC Name5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)C(=O)C1
InChIInChI=1S/C18H19F3O5S/c1-17(2)7-13(22)15(14(23)8-17)16(24)12-5-4-11(18(19,20)21)6-10(12)9-27(3,25)26/h4-6,15H,7-9H2,1-3H3
InChIKeyONJCXAWTHBAFLH-UHFFFAOYSA-N
XLogP3.01
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione (CID 58764998) is 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)c2ccc(C(F)(F)F)cc2CS(C)(=O)=O)C(=O)C1.
What is the InChIKey of 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
The InChIKey is ONJCXAWTHBAFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O5S/c1-17(2)7-13(22)15(14(23)8-17)16(24)12-5-4-11(18(19,20)21)6-10(12)9-27(3,25)26/h4-6,15H,7-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione?
5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione has a molecular weight of 404.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 58764998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).