methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate

C9H11F3O5S — CID 122535078

IUPACmethyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(\C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O5S/c1-6(8(13)16-3)4-5-7(2)17-18(14,15)9(10,11)12/h4-5H,1-3H3/b6-4+,7-5+
InChIKeyQLKGZAWCKKMTFA-YDFGWWAZSA-N
MW288.24 g/mol
LogP1.88
Rot. Bonds4

About methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate

methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate (PubChem CID 122535078) has the molecular formula C9H11F3O5S and a molecular weight of 288.24 g/mol. Its IUPAC name is methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate
PubChem CID122535078
Molecular FormulaC9H11F3O5S
Molecular Weight288.24 g/mol
Exact Mass288.03
IUPAC Namemethyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C(\C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O5S/c1-6(8(13)16-3)4-5-7(2)17-18(14,15)9(10,11)12/h4-5H,1-3H3/b6-4+,7-5+
InChIKeyQLKGZAWCKKMTFA-YDFGWWAZSA-N
XLogP1.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.88
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': 'polyene', '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 (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate (CID 122535078) is methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate is COC(=O)/C(C)=C/C=C(\C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate?
The InChIKey is QLKGZAWCKKMTFA-YDFGWWAZSA-N. The full InChI is InChI=1S/C9H11F3O5S/c1-6(8(13)16-3)4-5-7(2)17-18(14,15)9(10,11)12/h4-5H,1-3H3/b6-4+,7-5+.
What are the key properties of methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate?
methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate has a molecular weight of 288.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate is sourced from PubChem (CID 122535078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).