methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate

C7H9F3O5S — CID 59544976

IUPACmethyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
SMILESC=CCC(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/h3,5H,1,4H2,2H3
InChIKeyTXQRHBYGYKKSRA-UHFFFAOYSA-N
MW262.20 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate

methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate (PubChem CID 59544976) has the molecular formula C7H9F3O5S and a molecular weight of 262.20 g/mol. Its IUPAC name is methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
PubChem CID59544976
Molecular FormulaC7H9F3O5S
Molecular Weight262.20 g/mol
Exact Mass262.01
IUPAC Namemethyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate
SMILESC=CCC(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/h3,5H,1,4H2,2H3
InChIKeyTXQRHBYGYKKSRA-UHFFFAOYSA-N
XLogP0.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate?
The IUPAC name of methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate (CID 59544976) is methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate.
What is the SMILES notation for methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate?
The canonical SMILES for methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate is C=CCC(OS(=O)(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate?
The InChIKey is TXQRHBYGYKKSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O5S/c1-3-4-5(6(11)14-2)15-16(12,13)7(8,9)10/h3,5H,1,4H2,2H3.
What are the key properties of methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate?
methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate has a molecular weight of 262.20 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethylsulfonyloxy)pent-4-enoate is sourced from PubChem (CID 59544976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).