methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

C14H11F3O5S — CID 11089341

IUPACmethyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)c2ccccc12
InChIInChI=1S/C14H11F3O5S/c1-8-9-5-3-4-6-10(9)11(13(18)21-2)7-12(8)22-23(19,20)14(15,16)17/h3-7H,1-2H3
InChIKeyLBZBCUWGFGTALA-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (PubChem CID 11089341) has the molecular formula C14H11F3O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
PubChem CID11089341
Molecular FormulaC14H11F3O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Namemethyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)c2ccccc12
InChIInChI=1S/C14H11F3O5S/c1-8-9-5-3-4-6-10(9)11(13(18)21-2)7-12(8)22-23(19,20)14(15,16)17/h3-7H,1-2H3
InChIKeyLBZBCUWGFGTALA-UHFFFAOYSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.16
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 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (CID 11089341) is methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(C)c2ccccc12.
What is the InChIKey of methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The InChIKey is LBZBCUWGFGTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S/c1-8-9-5-3-4-6-10(9)11(13(18)21-2)7-12(8)22-23(19,20)14(15,16)17/h3-7H,1-2H3.
What are the key properties of methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 11089341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).