methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate

C13H11F3O6S — CID 102149861

IUPACmethyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C13H11F3O6S/c1-21-12(18)8-4-7-5-9(2-3-10(7)11(17)6-8)22-23(19,20)13(14,15)16/h2-3,5,8H,4,6H2,1H3
InChIKeyLGYLILANVUUEMD-UHFFFAOYSA-N
MW352.29 g/mol
LogP1.83
Rot. Bonds3

About methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate

methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 102149861) has the molecular formula C13H11F3O6S and a molecular weight of 352.29 g/mol. Its IUPAC name is methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate
PubChem CID102149861
Molecular FormulaC13H11F3O6S
Molecular Weight352.29 g/mol
Exact Mass352.02
IUPAC Namemethyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1CC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C13H11F3O6S/c1-21-12(18)8-4-7-5-9(2-3-10(7)11(17)6-8)22-23(19,20)13(14,15)16/h2-3,5,8H,4,6H2,1H3
InChIKeyLGYLILANVUUEMD-UHFFFAOYSA-N
XLogP1.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 51.83
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate (CID 102149861) is methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1CC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is LGYLILANVUUEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O6S/c1-21-12(18)8-4-7-5-9(2-3-10(7)11(17)6-8)22-23(19,20)13(14,15)16/h2-3,5,8H,4,6H2,1H3.
What are the key properties of methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate?
methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 352.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 102149861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).