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

C7H9F3O5S — CID 10801422

IUPACmethyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCC/C(=C/C(=O)OC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O5S/c1-3-5(4-6(11)14-2)15-16(12,13)7(8,9)10/h4H,3H2,1-2H3/b5-4-
InChIKeyJBOMWEDMNWKOEU-PLNGDYQASA-N
MW262.20 g/mol
LogP1.32
Rot. Bonds4

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

methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate (PubChem CID 10801422) has the molecular formula C7H9F3O5S and a molecular weight of 262.20 g/mol. Its IUPAC name is methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
PubChem CID10801422
Molecular FormulaC7H9F3O5S
Molecular Weight262.20 g/mol
Exact Mass262.01
IUPAC Namemethyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCC/C(=C/C(=O)OC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O5S/c1-3-5(4-6(11)14-2)15-16(12,13)7(8,9)10/h4H,3H2,1-2H3/b5-4-
InChIKeyJBOMWEDMNWKOEU-PLNGDYQASA-N
XLogP1.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 51.32
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'}

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Related Compounds

ethyl (Z)-5-methyl-3-(trifluoromethylsulfonyloxy)hex-2-enoate
CID 87058093
ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
CID 101116690
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
methyl (Z)-3-methylpent-2-enoate
CID 12524083
oct-3-en-4-yl trifluoromethanesulfonate
CID 150001053
ethyl 9,13-dimethyl-3-oxo-5-(trifluoromethylsulfonyloxy)tetradeca-4,8,12-trienoate
CID 123852790
methyl (Z)-4-bromo-3-methoxybut-2-enoate
CID 5374500
3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate
CID 154500239
methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
CID 134893910
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The IUPAC name of methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate (CID 10801422) is methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate.
What is the SMILES notation for methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The canonical SMILES for methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate is CC/C(=C/C(=O)OC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
The InChIKey is JBOMWEDMNWKOEU-PLNGDYQASA-N. The full InChI is InChI=1S/C7H9F3O5S/c1-3-5(4-6(11)14-2)15-16(12,13)7(8,9)10/h4H,3H2,1-2H3/b5-4-.
What are the key properties of methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate?
methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate has a molecular weight of 262.20 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate is sourced from PubChem (CID 10801422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).