[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate

C18H15F3O6S — CID 139602273

IUPAC[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
SMILESCC1(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc2OC1OC(=O)c1ccccc1
InChIInChI=1S/C18H15F3O6S/c1-17(2)13-10-12(27-28(23,24)18(19,20)21)8-9-14(13)25-16(17)26-15(22)11-6-4-3-5-7-11/h3-10,16H,1-2H3
InChIKeyKNVWGNOXKZHSLU-UHFFFAOYSA-N
MW416.37 g/mol
LogP3.77
Rot. Bonds4

About [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate

[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate (PubChem CID 139602273) has the molecular formula C18H15F3O6S and a molecular weight of 416.37 g/mol. Its IUPAC name is [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate.

Molecular Properties

Compound Name[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
PubChem CID139602273
Molecular FormulaC18H15F3O6S
Molecular Weight416.37 g/mol
Exact Mass416.05
IUPAC Name[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
SMILESCC1(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc2OC1OC(=O)c1ccccc1
InChIInChI=1S/C18H15F3O6S/c1-17(2)13-10-12(27-28(23,24)18(19,20)21)8-9-14(13)25-16(17)26-15(22)11-6-4-3-5-7-11/h3-10,16H,1-2H3
InChIKeyKNVWGNOXKZHSLU-UHFFFAOYSA-N
XLogP3.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.77
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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Related Compounds

2,3-Dihydro-5-hydroxy-2-methoxy-6-methyl-3-benzofuranmethanol-3-benzoate, (2S,3R)-
CID 86278340
2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate
CID 164674192
(3,3-Dimethyl-2-oxo-1-benzofuran-5-yl) trifluoromethanesulfonate
CID 21642243
[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] 3,4-dichlorobenzoate
CID 21642255
Methyl 4-[[1,1-dimethyl-3-(trifluoromethylsulfonyloxy)inden-5-yl]oxymethyl]benzoate
CID 22356911
Ethyl 3-[5-(trifluoromethylsulfonyloxy)-1-benzofuran-2-yl]propanoate
CID 53983454
[3,3,7-trimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate
CID 54359571
Ethyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate
CID 54454883
Tert-butyl 3-[5-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]propanoate
CID 57318326
Methyl 2'-fluoro-5'-(methyloxy)-2-(((trifluoromethyl)sulfonyl)oxy)-1,1'-biphenyl-4-carboxylate
CID 57706877
ethyl 2-methyl-2-(trifluoromethylsulfonyloxy)-3H-1-benzofuran-5-carboxylate
CID 88278761
[4-Ethoxy-2-fluoro-3-(trifluoromethyl)phenyl] 4-(6-butoxyoxan-3-yl)benzoate
CID 89869396

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate?
The IUPAC name of [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate (CID 139602273) is [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate.
What is the SMILES notation for [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate?
The canonical SMILES for [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate is CC1(C)c2cc(OS(=O)(=O)C(F)(F)F)ccc2OC1OC(=O)c1ccccc1.
What is the InChIKey of [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate?
The InChIKey is KNVWGNOXKZHSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O6S/c1-17(2)13-10-12(27-28(23,24)18(19,20)21)8-9-14(13)25-16(17)26-15(22)11-6-4-3-5-7-11/h3-10,16H,1-2H3.
What are the key properties of [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate?
[3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate has a molecular weight of 416.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-5-(trifluoromethylsulfonyloxy)-2H-1-benzofuran-2-yl] benzoate is sourced from PubChem (CID 139602273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).