methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate

C21H18F4O6S — CID 18509172

IUPACmethyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc2c(c1-c1ccc(F)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C21H18F4O6S/c1-20(2)9-12-8-15(31-32(28,29)21(23,24)25)18(19(27)30-3)17(16(12)14(26)10-20)11-4-6-13(22)7-5-11/h4-8H,9-10H2,1-3H3
InChIKeyRKSSMYZPBHTLBO-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.66
Rot. Bonds4

About methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate

methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate (PubChem CID 18509172) has the molecular formula C21H18F4O6S and a molecular weight of 474.43 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate
PubChem CID18509172
Molecular FormulaC21H18F4O6S
Molecular Weight474.43 g/mol
Exact Mass474.08
IUPAC Namemethyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc2c(c1-c1ccc(F)cc1)C(=O)CC(C)(C)C2
InChIInChI=1S/C21H18F4O6S/c1-20(2)9-12-8-15(31-32(28,29)21(23,24)25)18(19(27)30-3)17(16(12)14(26)10-20)11-4-6-13(22)7-5-11/h4-8H,9-10H2,1-3H3
InChIKeyRKSSMYZPBHTLBO-UHFFFAOYSA-N
XLogP4.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate (CID 18509172) is methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)cc2c(c1-c1ccc(F)cc1)C(=O)CC(C)(C)C2.
What is the InChIKey of methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate?
The InChIKey is RKSSMYZPBHTLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4O6S/c1-20(2)9-12-8-15(31-32(28,29)21(23,24)25)18(19(27)30-3)17(16(12)14(26)10-20)11-4-6-13(22)7-5-11/h4-8H,9-10H2,1-3H3.
What are the key properties of methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate?
methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate has a molecular weight of 474.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-6,6-dimethyl-8-oxo-3-(trifluoromethylsulfonyloxy)-5,7-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 18509172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).