ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate

C19H11Cl2F3O7S — CID 59788928

IUPACethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C19H11Cl2F3O7S/c1-2-29-18(26)15-12-6-4-10(31-32(27,28)19(22,23)24)8-14(12)30-17(15)16(25)11-5-3-9(20)7-13(11)21/h3-8H,2H2,1H3
InChIKeyLNCHQEULQMBMNG-UHFFFAOYSA-N
MW511.26 g/mol
LogP5.38
Rot. Bonds6

About ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate

ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate (PubChem CID 59788928) has the molecular formula C19H11Cl2F3O7S and a molecular weight of 511.26 g/mol. Its IUPAC name is ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
PubChem CID59788928
Molecular FormulaC19H11Cl2F3O7S
Molecular Weight511.26 g/mol
Exact Mass509.96
IUPAC Nameethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C19H11Cl2F3O7S/c1-2-29-18(26)15-12-6-4-10(31-32(27,28)19(22,23)24)8-14(12)30-17(15)16(25)11-5-3-9(20)7-13(11)21/h3-8H,2H2,1H3
InChIKeyLNCHQEULQMBMNG-UHFFFAOYSA-N
XLogP5.38
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.26
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate (CID 59788928) is ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate?
The InChIKey is LNCHQEULQMBMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3O7S/c1-2-29-18(26)15-12-6-4-10(31-32(27,28)19(22,23)24)8-14(12)30-17(15)16(25)11-5-3-9(20)7-13(11)21/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate?
ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate has a molecular weight of 511.26 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichlorobenzoyl)-6-(trifluoromethylsulfonyloxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 59788928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).