ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C21H14F6O5S — CID 86648049

IUPACethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C21H14F6O5S/c1-2-31-19(28)15-10-14-9-13(12-3-6-16(7-4-12)20(22,23)24)5-8-17(14)18(11-15)32-33(29,30)21(25,26)27/h3-11H,2H2,1H3
InChIKeyRORFPLGWWBDOPC-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.93
Rot. Bonds5

About ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 86648049) has the molecular formula C21H14F6O5S and a molecular weight of 492.39 g/mol. Its IUPAC name is ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID86648049
Molecular FormulaC21H14F6O5S
Molecular Weight492.39 g/mol
Exact Mass492.05
IUPAC Nameethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C21H14F6O5S/c1-2-31-19(28)15-10-14-9-13(12-3-6-16(7-4-12)20(22,23)24)5-8-17(14)18(11-15)32-33(29,30)21(25,26)27/h3-11H,2H2,1H3
InChIKeyRORFPLGWWBDOPC-UHFFFAOYSA-N
XLogP5.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.93
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 ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 86648049) is ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is RORFPLGWWBDOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O5S/c1-2-31-19(28)15-10-14-9-13(12-3-6-16(7-4-12)20(22,23)24)5-8-17(14)18(11-15)32-33(29,30)21(25,26)27/h3-11H,2H2,1H3.
What are the key properties of ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 492.39 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 86648049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).