ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

C13H13F3O5S — CID 87382050

IUPACethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H13F3O5S/c1-3-20-12(17)7-5-10-4-6-11(9(2)8-10)21-22(18,19)13(14,15)16/h4-8H,3H2,1-2H3/b7-5+
InChIKeyVXLPJUZJQYPGQA-FNORWQNLSA-N
MW338.30 g/mol
LogP2.80
Rot. Bonds5

About ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (PubChem CID 87382050) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
PubChem CID87382050
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Nameethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C13H13F3O5S/c1-3-20-12(17)7-5-10-4-6-11(9(2)8-10)21-22(18,19)13(14,15)16/h4-8H,3H2,1-2H3/b7-5+
InChIKeyVXLPJUZJQYPGQA-FNORWQNLSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl (E)-3-[3-(2-methylphenyl)-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 140935291
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-[3,4-bis(2-fluoroethoxy)phenyl]prop-2-enoate
CID 134093301
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 90442045
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (CID 87382050) is ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The InChIKey is VXLPJUZJQYPGQA-FNORWQNLSA-N. The full InChI is InChI=1S/C13H13F3O5S/c1-3-20-12(17)7-5-10-4-6-11(9(2)8-10)21-22(18,19)13(14,15)16/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate has a molecular weight of 338.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 87382050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).