ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C21H17F3O5S2 — CID 59590482

IUPACethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C21H17F3O5S2/c1-3-28-20(25)15-9-14-11-18(29-31(26,27)21(22,23)24)19(30-2)12-17(14)16(10-15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyVEMUOJDUSAVRBY-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.63
Rot. Bonds6

About ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 59590482) has the molecular formula C21H17F3O5S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID59590482
Molecular FormulaC21H17F3O5S2
Molecular Weight470.49 g/mol
Exact Mass470.05
IUPAC Nameethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2c1
InChIInChI=1S/C21H17F3O5S2/c1-3-28-20(25)15-9-14-11-18(29-31(26,27)21(22,23)24)19(30-2)12-17(14)16(10-15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3
InChIKeyVEMUOJDUSAVRBY-UHFFFAOYSA-N
XLogP5.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 59590482) is ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1cc(-c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2c1.
What is the InChIKey of ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is VEMUOJDUSAVRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O5S2/c1-3-28-20(25)15-9-14-11-18(29-31(26,27)21(22,23)24)19(30-2)12-17(14)16(10-15)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 470.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59590482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).