methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate

C15H17F3O5S — CID 130239687

IUPACmethyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2c1CC(C)(C)CC2
InChIInChI=1S/C15H17F3O5S/c1-14(2)7-6-9-4-5-11(23-24(20,21)15(16,17)18)12(10(9)8-14)13(19)22-3/h4-5H,6-8H2,1-3H3
InChIKeyFGQAMAAZXUFLBA-UHFFFAOYSA-N
MW366.36 g/mol
LogP3.22
Rot. Bonds3

About methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate

methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate (PubChem CID 130239687) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
PubChem CID130239687
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Namemethyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2c1CC(C)(C)CC2
InChIInChI=1S/C15H17F3O5S/c1-14(2)7-6-9-4-5-11(23-24(20,21)15(16,17)18)12(10(9)8-14)13(19)22-3/h4-5H,6-8H2,1-3H3
InChIKeyFGQAMAAZXUFLBA-UHFFFAOYSA-N
XLogP3.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
(4-methyl-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 143804560
methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 87398209
(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl) trifluoromethanesulfonate
CID 86674768
(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 22592611
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
(4-chloro-2,3-dihydro-1H-inden-5-yl) trifluoromethanesulfonate
CID 59606733
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 178085623
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832
[1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 162403251

Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate?
The IUPAC name of methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate (CID 130239687) is methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2c1CC(C)(C)CC2.
What is the InChIKey of methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate?
The InChIKey is FGQAMAAZXUFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c1-14(2)7-6-9-4-5-11(23-24(20,21)15(16,17)18)12(10(9)8-14)13(19)22-3/h4-5H,6-8H2,1-3H3.
What are the key properties of methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate?
methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate has a molecular weight of 366.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethyl-2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-naphthalene-1-carboxylate is sourced from PubChem (CID 130239687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).