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

C13H13F3O5S — CID 87439441

IUPACethyl (Z)-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/b11-8-
InChIKeyURFABOFJLMIUJY-FLIBITNWSA-N
MW338.30 g/mol
LogP2.71
Rot. Bonds5

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

ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (PubChem CID 87439441) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
PubChem CID87439441
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Nameethyl (Z)-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/b11-8-
InChIKeyURFABOFJLMIUJY-FLIBITNWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (CID 87439441) is ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The canonical SMILES for ethyl (Z)-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 (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The InChIKey is URFABOFJLMIUJY-FLIBITNWSA-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/b11-8-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
ethyl (Z)-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 (Z)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate is sourced from PubChem (CID 87439441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).