diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate

C15H15F3O7S — CID 10810735

IUPACdiethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H15F3O7S/c1-3-23-13(19)11(14(20)24-4-2)12(10-8-6-5-7-9-10)25-26(21,22)15(16,17)18/h5-9H,3-4H2,1-2H3
InChIKeyTTZBIDJTXRLMKP-UHFFFAOYSA-N
MW396.34 g/mol
LogP2.39
Rot. Bonds7

About diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate

diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate (PubChem CID 10810735) has the molecular formula C15H15F3O7S and a molecular weight of 396.34 g/mol. Its IUPAC name is diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
PubChem CID10810735
Molecular FormulaC15H15F3O7S
Molecular Weight396.34 g/mol
Exact Mass396.05
IUPAC Namediethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H15F3O7S/c1-3-23-13(19)11(14(20)24-4-2)12(10-8-6-5-7-9-10)25-26(21,22)15(16,17)18/h5-9H,3-4H2,1-2H3
InChIKeyTTZBIDJTXRLMKP-UHFFFAOYSA-N
XLogP2.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
2-[ethoxy(phenyl)methylidene]propanedioic acid
CID 69168972
trifluoromethylsulfonyl benzoate
CID 11064956
ethyl 2-oxo-2-phenylacetate
CID 15349
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl (E)-4-oxo-4-phenyl-2-(trifluoromethyl)but-2-enoate
CID 102449794
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
diethyl 2-[2-(benzenesulfonyl)-2-bromo-1-phenylethylidene]propanedioate
CID 10600803

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate?
The IUPAC name of diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate (CID 10810735) is diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate?
The InChIKey is TTZBIDJTXRLMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O7S/c1-3-23-13(19)11(14(20)24-4-2)12(10-8-6-5-7-9-10)25-26(21,22)15(16,17)18/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate?
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate has a molecular weight of 396.34 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate is sourced from PubChem (CID 10810735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).