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

C13H13F3O5S — CID 44550532

IUPACethyl (E)-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-DHZHZOJOSA-N
MW338.30 g/mol
LogP2.71
Rot. Bonds5

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

ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (PubChem CID 44550532) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate
PubChem CID44550532
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Nameethyl (E)-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-DHZHZOJOSA-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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Related Compounds

[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate
CID 5383654
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
6-Methyl-2-oxo-2H-pyran-4-yl 4-methylbenzene-1-sulfonate
CID 15947422
ethyl (2E,4E)-5-phenyl-2-(trifluoromethylsulfonyl)penta-2,4-dienoate
CID 10830533
ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527367
ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527368
ethyl (Z)-3-phenyl-2-(trifluoromethylsulfonyl)prop-2-enoate
CID 138970708
ethyl (Z)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 14548054
[(2R)-1-(4-methylphenyl)sulfonyloxybut-3-en-2-yl] acetate
CID 10945989
3-(4-Methylphenyl)sulfonylpyran-2-one
CID 13541299
(Z)-methyl 3-cyclopropyl-2-methyl-3-(tosyloxy)acrylate
CID 90357410

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate (CID 44550532) is ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The canonical SMILES for ethyl (E)-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 (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The InChIKey is URFABOFJLMIUJY-DHZHZOJOSA-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 (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
ethyl (E)-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 (E)-4,4,4-trifluoro-3-(4-methylphenyl)sulfonyloxybut-2-enoate is sourced from PubChem (CID 44550532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).