ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C14H11F3O5S — CID 22002856

IUPACethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C14H11F3O5S/c1-2-21-13(18)11-4-3-10-8-12(6-5-9(10)7-11)22-23(19,20)14(15,16)17/h3-8H,2H2,1H3
InChIKeyWYNCXPNDUXTQGP-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.24
Rot. Bonds4

About ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 22002856) has the molecular formula C14H11F3O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID22002856
Molecular FormulaC14H11F3O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Nameethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C14H11F3O5S/c1-2-21-13(18)11-4-3-10-8-12(6-5-9(10)7-11)22-23(19,20)14(15,16)17/h3-8H,2H2,1H3
InChIKeyWYNCXPNDUXTQGP-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'}

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Related Compounds

Methyl 7-methoxynaphthalene-2-carboxylate
CID 10082020
Methyl 6-hydroxy-2-naphthoate
CID 390995
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 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852
4-(6-Methoxynaphthalen-2-yl)-4-oxo-2-butenoic acid
CID 6439273
Methyl 4-(6-methoxynaphthalen-2-yl)-4-oxo-2-butenoic acid ester
CID 6439274
2,2,2-Trifluoroethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 11695301
6-Methoxy-5-trifluoromethyl-1-naphthoic acid
CID 13217301
Ethyl 2-fluoro-2-(6-methoxynaphthalen-2-yl)acetate
CID 21569103

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 22002856) is ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is WYNCXPNDUXTQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S/c1-2-21-13(18)11-4-3-10-8-12(6-5-9(10)7-11)22-23(19,20)14(15,16)17/h3-8H,2H2,1H3.
What are the key properties of ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 6-(trifluoromethylsulfonyloxy)naphthalene-2-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 6-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 22002856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).