methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

C13H9F3O5S — CID 22622428

IUPACmethyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H9F3O5S/c1-20-12(17)11-4-2-3-8-7-9(5-6-10(8)11)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKeyHYZIXTMJSDGSDH-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.85
Rot. Bonds3

About methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (PubChem CID 22622428) has the molecular formula C13H9F3O5S and a molecular weight of 334.27 g/mol. Its IUPAC name is methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
PubChem CID22622428
Molecular FormulaC13H9F3O5S
Molecular Weight334.27 g/mol
Exact Mass334.01
IUPAC Namemethyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C13H9F3O5S/c1-20-12(17)11-4-2-3-8-7-9(5-6-10(8)11)21-22(18,19)13(14,15)16/h2-7H,1H3
InChIKeyHYZIXTMJSDGSDH-UHFFFAOYSA-N
XLogP2.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (CID 22622428) is methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is COC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The InChIKey is HYZIXTMJSDGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O5S/c1-20-12(17)11-4-2-3-8-7-9(5-6-10(8)11)21-22(18,19)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate has a molecular weight of 334.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 22622428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).