ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate

C9H13F3O5S — CID 11011712

IUPACethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCOC(=O)/C(C)=C(/CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c1-4-7(6(3)8(13)16-5-2)17-18(14,15)9(10,11)12/h4-5H2,1-3H3/b7-6-
InChIKeyLISMEJLZBXXOKS-SREVYHEPSA-N
MW290.26 g/mol
LogP2.10
Rot. Bonds5

About ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate

ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate (PubChem CID 11011712) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
PubChem CID11011712
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Nameethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCCOC(=O)/C(C)=C(/CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c1-4-7(6(3)8(13)16-5-2)17-18(14,15)9(10,11)12/h4-5H2,1-3H3/b7-6-
InChIKeyLISMEJLZBXXOKS-SREVYHEPSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.10
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'}

Analyze ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-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

Related Compounds

(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
diethyl 2-[phenyl(trifluoromethylsulfonyloxy)methylidene]propanedioate
CID 10810735
ethyl (E)-4,4,4-trifluoro-2-methyl-3-(tribromomethyl)but-2-enoate
CID 89438283
ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
1-O-ethyl 4-O-methyl (Z)-3-hydroxy-2-methylbut-2-enedioate
CID 134922200
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl (Z)-2-ethanimidoyl-4,4,4-trifluoro-3-methylbut-2-enoate
CID 153192263
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
(2E)-4-ethoxycarbonyl-2,3-dimethylpenta-2,4-dienoic acid
CID 142694353
ethyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 54721321
ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
CID 87058093
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate (CID 11011712) is ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate is CCOC(=O)/C(C)=C(/CC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The InChIKey is LISMEJLZBXXOKS-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13F3O5S/c1-4-7(6(3)8(13)16-5-2)17-18(14,15)9(10,11)12/h4-5H2,1-3H3/b7-6-.
What are the key properties of ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate has a molecular weight of 290.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate is sourced from PubChem (CID 11011712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).