ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C16H19F3O5S — CID 143066101

IUPACethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)c2cc(OS(=O)(=O)C(F)(F)F)c(C)cc21
InChIInChI=1S/C16H19F3O5S/c1-4-23-15(20)11-6-5-9(2)12-8-14(10(3)7-13(11)12)24-25(21,22)16(17,18)19/h7-9,11H,4-6H2,1-3H3
InChIKeyZEJLITWPNXLYJK-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.77
Rot. Bonds4

About ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate

ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 143066101) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID143066101
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Nameethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)c2cc(OS(=O)(=O)C(F)(F)F)c(C)cc21
InChIInChI=1S/C16H19F3O5S/c1-4-23-15(20)11-6-5-9(2)12-8-14(10(3)7-13(11)12)24-25(21,22)16(17,18)19/h7-9,11H,4-6H2,1-3H3
InChIKeyZEJLITWPNXLYJK-UHFFFAOYSA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.77
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'}

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Related Compounds

ethyl 2-methyl-4-(trifluoromethylsulfonyloxy)cyclohexa-2,4-diene-1-carboxylate
CID 86692379
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
ethyl (3S,4R)-4-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-chromene-3-carboxylate
CID 173489747
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
CID 134957184
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
(1-benzyl-5-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl) trifluoromethanesulfonate
CID 10938247
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
ethyl (1S,8R)-11-hydroxy-10-oxo-4-(trifluoromethylsulfonyloxy)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylate
CID 87626954
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 58598268

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 143066101) is ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate is CCOC(=O)C1CCC(C)c2cc(OS(=O)(=O)C(F)(F)F)c(C)cc21.
What is the InChIKey of ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is ZEJLITWPNXLYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-4-23-15(20)11-6-5-9(2)12-8-14(10(3)7-13(11)12)24-25(21,22)16(17,18)19/h7-9,11H,4-6H2,1-3H3.
What are the key properties of ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dimethyl-6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 143066101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).