ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

C14H11F3O5S — CID 22171411

IUPACethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCCOC(=O)c1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C14H11F3O5S/c1-2-21-13(18)11-7-3-6-10-9(11)5-4-8-12(10)22-23(19,20)14(15,16)17/h3-8H,2H2,1H3
InChIKeyJOMQNGDUJCLDGP-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.24
Rot. Bonds4

About ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (PubChem CID 22171411) has the molecular formula C14H11F3O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
PubChem CID22171411
Molecular FormulaC14H11F3O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Nameethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCCOC(=O)c1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12
InChIInChI=1S/C14H11F3O5S/c1-2-21-13(18)11-7-3-6-10-9(11)5-4-8-12(10)22-23(19,20)14(15,16)17/h3-8H,2H2,1H3
InChIKeyJOMQNGDUJCLDGP-UHFFFAOYSA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.24
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 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
Methyl 8-hydroxynaphthalene-2-carboxylate
CID 22128866
Methyl 4-hydroxy-1-naphthoate
CID 22171384
Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852
Methyl 5,8-dimethoxy-1-naphthoate
CID 14509265
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
(6-Fluoro-4-trifluoromethanesulfonyloxy-naphthalen-2-yl)-acetic acid methyl ester
CID 59326501
(6-Fluoro-3-methyl-4-trifluoromethanesulfonyloxy-naphthalen-2-yl)-acetic acid methyl ester
CID 59326772
6-Fluoro-3-methyl-4-trifluoromethane-sulfonyloxynaphthalene-2-carboxylic acid methyl ester
CID 59350818

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (CID 22171411) is ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is CCOC(=O)c1cccc2c(OS(=O)(=O)C(F)(F)F)cccc12.
What is the InChIKey of ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The InChIKey is JOMQNGDUJCLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S/c1-2-21-13(18)11-7-3-6-10-9(11)5-4-8-12(10)22-23(19,20)14(15,16)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate has a molecular weight of 348.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 22171411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).