ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate

C13H13F3O5S — CID 75066385

IUPACethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCCOC(=O)C=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c1-3-20-12(17)8-11(13(14,15)16)21-22(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyURFABOFJLMIUJY-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate

ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (PubChem CID 75066385) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
PubChem CID75066385
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Nameethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCCOC(=O)C=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O5S/c1-3-20-12(17)8-11(13(14,15)16)21-22(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyURFABOFJLMIUJY-UHFFFAOYSA-N
XLogP2.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.71
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'}

Analyze ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (CID 75066385) is ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate is CCOC(=O)C=C(OS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The InChIKey is URFABOFJLMIUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c1-3-20-12(17)8-11(13(14,15)16)21-22(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate has a molecular weight of 338.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate is sourced from PubChem (CID 75066385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).