ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate

C14H15F3O5S — CID 11337102

IUPACethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(/C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H15F3O5S/c1-3-21-13(18)12(9-11-7-5-4-6-8-11)10(2)22-23(19,20)14(15,16)17/h4-8H,3,9H2,1-2H3/b12-10-
InChIKeyGDLOXPWBGPWOML-BENRWUELSA-N
MW352.33 g/mol
LogP2.93
Rot. Bonds6

About ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate

ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 11337102) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID11337102
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Nameethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)/C(Cc1ccccc1)=C(/C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H15F3O5S/c1-3-21-13(18)12(9-11-7-5-4-6-8-11)10(2)22-23(19,20)14(15,16)17/h4-8H,3,9H2,1-2H3/b12-10-
InChIKeyGDLOXPWBGPWOML-BENRWUELSA-N
XLogP2.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 11337102) is ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate is CCOC(=O)/C(Cc1ccccc1)=C(/C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is GDLOXPWBGPWOML-BENRWUELSA-N. The full InChI is InChI=1S/C14H15F3O5S/c1-3-21-13(18)12(9-11-7-5-4-6-8-11)10(2)22-23(19,20)14(15,16)17/h4-8H,3,9H2,1-2H3/b12-10-.
What are the key properties of ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate?
ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 352.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzyl-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 11337102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).