2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione

C15H12ClF3O5S — CID 154263827

IUPAC2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CC(C(F)(F)F)CC2=O)c(Cl)c1
InChIInChI=1S/C15H12ClF3O5S/c1-25(23,24)8-2-3-9(10(16)6-8)14(22)13-11(20)4-7(5-12(13)21)15(17,18)19/h2-3,6-7,13H,4-5H2,1H3
InChIKeyDPESGCDZEPKCBL-UHFFFAOYSA-N
MW396.77 g/mol
LogP2.65
Rot. Bonds3

About 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione

2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione (PubChem CID 154263827) has the molecular formula C15H12ClF3O5S and a molecular weight of 396.77 g/mol. Its IUPAC name is 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione
PubChem CID154263827
Molecular FormulaC15H12ClF3O5S
Molecular Weight396.77 g/mol
Exact Mass396.00
IUPAC Name2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CC(C(F)(F)F)CC2=O)c(Cl)c1
InChIInChI=1S/C15H12ClF3O5S/c1-25(23,24)8-2-3-9(10(16)6-8)14(22)13-11(20)4-7(5-12(13)21)15(17,18)19/h2-3,6-7,13H,4-5H2,1H3
InChIKeyDPESGCDZEPKCBL-UHFFFAOYSA-N
XLogP2.65
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.77
LogP ≤ 52.65
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 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione (CID 154263827) is 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)C2C(=O)CC(C(F)(F)F)CC2=O)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione?
The InChIKey is DPESGCDZEPKCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O5S/c1-25(23,24)8-2-3-9(10(16)6-8)14(22)13-11(20)4-7(5-12(13)21)15(17,18)19/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione?
2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione has a molecular weight of 396.77 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 154263827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).