ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate

C20H16ClF3O7S — CID 139560302

IUPACethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)oc2c1
InChIInChI=1S/C20H16ClF3O7S/c1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16-14(10-18(21)30-16)17(8-12)31-32(26,27)20(22,23)24/h3-8,10H,2,9,11H2,1H3
InChIKeyZWIRZSGQQSASLL-UHFFFAOYSA-N
MW492.86 g/mol
LogP5.00
Rot. Bonds8

About ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate (PubChem CID 139560302) has the molecular formula C20H16ClF3O7S and a molecular weight of 492.86 g/mol. Its IUPAC name is ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate
PubChem CID139560302
Molecular FormulaC20H16ClF3O7S
Molecular Weight492.86 g/mol
Exact Mass492.03
IUPAC Nameethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)oc2c1
InChIInChI=1S/C20H16ClF3O7S/c1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16-14(10-18(21)30-16)17(8-12)31-32(26,27)20(22,23)24/h3-8,10H,2,9,11H2,1H3
InChIKeyZWIRZSGQQSASLL-UHFFFAOYSA-N
XLogP5.00
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.86
LogP ≤ 55.00
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-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate (CID 139560302) is ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(OS(=O)(=O)C(F)(F)F)c2cc(Cl)oc2c1.
What is the InChIKey of ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate?
The InChIKey is ZWIRZSGQQSASLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3O7S/c1-2-28-19(25)9-13-5-3-4-6-15(13)29-11-12-7-16-14(10-18(21)30-16)17(8-12)31-32(26,27)20(22,23)24/h3-8,10H,2,9,11H2,1H3.
What are the key properties of ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate has a molecular weight of 492.86 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-chloro-4-(trifluoromethylsulfonyloxy)-1-benzofuran-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).