methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

C12H9F3O6S — CID 154012809

IUPACmethyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C12H9F3O6S/c1-7(11(17)20-2)8-3-4-10(9(5-8)6-16)21-22(18,19)12(13,14)15/h3-6H,1H2,2H3
InChIKeyHDQGFBBYJSPGDX-UHFFFAOYSA-N
MW338.26 g/mol
LogP1.91
Rot. Bonds5

About methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (PubChem CID 154012809) has the molecular formula C12H9F3O6S and a molecular weight of 338.26 g/mol. Its IUPAC name is methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
PubChem CID154012809
Molecular FormulaC12H9F3O6S
Molecular Weight338.26 g/mol
Exact Mass338.01
IUPAC Namemethyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C12H9F3O6S/c1-7(11(17)20-2)8-3-4-10(9(5-8)6-16)21-22(18,19)12(13,14)15/h3-6H,1H2,2H3
InChIKeyHDQGFBBYJSPGDX-UHFFFAOYSA-N
XLogP1.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The IUPAC name of methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (CID 154012809) is methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is C=C(C(=O)OC)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1.
What is the InChIKey of methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The InChIKey is HDQGFBBYJSPGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O6S/c1-7(11(17)20-2)8-3-4-10(9(5-8)6-16)21-22(18,19)12(13,14)15/h3-6H,1H2,2H3.
What are the key properties of methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate has a molecular weight of 338.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 154012809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).