ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C15H13F3O5S — CID 59590509

IUPACethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2c1
InChIInChI=1S/C15H13F3O5S/c1-3-22-14(19)11-7-10-6-9(2)4-5-12(10)13(8-11)23-24(20,21)15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyVEVNDFMKNIQYNM-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.55
Rot. Bonds4

About ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 59590509) has the molecular formula C15H13F3O5S and a molecular weight of 362.33 g/mol. Its IUPAC name is ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID59590509
Molecular FormulaC15H13F3O5S
Molecular Weight362.33 g/mol
Exact Mass362.04
IUPAC Nameethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2c1
InChIInChI=1S/C15H13F3O5S/c1-3-22-14(19)11-7-10-6-9(2)4-5-12(10)13(8-11)23-24(20,21)15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyVEVNDFMKNIQYNM-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.55
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 ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 59590509) is ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2c1.
What is the InChIKey of ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is VEVNDFMKNIQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O5S/c1-3-22-14(19)11-7-10-6-9(2)4-5-12(10)13(8-11)23-24(20,21)15(16,17)18/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 362.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59590509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).