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

C7H9F3O5S — CID 11288476

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

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

methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate (PubChem CID 11288476) has the molecular formula C7H9F3O5S and a molecular weight of 262.20 g/mol. Its IUPAC name is methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate
PubChem CID11288476
Molecular FormulaC7H9F3O5S
Molecular Weight262.20 g/mol
Exact Mass262.01
IUPAC Namemethyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate
SMILESCC/C=C(\OS(=O)(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C7H9F3O5S/c1-3-4-5(6(11)14-2)15-16(12,13)7(8,9)10/h4H,3H2,1-2H3/b5-4-
InChIKeyIYRGQOWTASPEJM-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

methyl (E)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 16037166
[(5Z)-4-methoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
CID 11666827
[(2R)-2-ethyl-5-oxo-2H-furan-4-yl] trifluoromethanesulfonate
CID 60096036
Ethyl 4-methyl-2-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 175115920
methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 10801422
[(5Z)-4-ethoxy-2-oxo-5-(2-oxopropylidene)furan-3-yl] trifluoromethanesulfonate
CID 101396517

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
The IUPAC name of methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate (CID 11288476) is methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate is CC/C=C(\OS(=O)(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
The InChIKey is IYRGQOWTASPEJM-PLNGDYQASA-N. The full InChI is InChI=1S/C7H9F3O5S/c1-3-4-5(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)-2-(trifluoromethylsulfonyloxy)pent-2-enoate?
methyl (Z)-2-(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)-2-(trifluoromethylsulfonyloxy)pent-2-enoate is sourced from PubChem (CID 11288476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).