methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate

C6H7F3O5S — CID 2760123

IUPACmethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCOC(=O)C=C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O5S/c1-4(3-5(10)13-2)14-15(11,12)6(7,8)9/h3H,1-2H3
InChIKeyRSNDRPHGOLGQLG-UHFFFAOYSA-N
MW248.18 g/mol
LogP0.93
Rot. Bonds3

About methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate

methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 2760123) has the molecular formula C6H7F3O5S and a molecular weight of 248.18 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID2760123
Molecular FormulaC6H7F3O5S
Molecular Weight248.18 g/mol
Exact Mass248.00
IUPAC Namemethyl 3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCOC(=O)C=C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O5S/c1-4(3-5(10)13-2)14-15(11,12)6(7,8)9/h3H,1-2H3
InChIKeyRSNDRPHGOLGQLG-UHFFFAOYSA-N
XLogP0.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 2760123) is methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate is COC(=O)C=C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is RSNDRPHGOLGQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O5S/c1-4(3-5(10)13-2)14-15(11,12)6(7,8)9/h3H,1-2H3.
What are the key properties of methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate?
methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 248.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 2760123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).