(Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid

C6H7F3O6S — CID 22458341

IUPAC(Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid
SMILESCOC/C(=C/C(=O)O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O6S/c1-14-3-4(2-5(10)11)15-16(12,13)6(7,8)9/h2H,3H2,1H3,(H,10,11)/b4-2-
InChIKeyWOZDSAILVQIXIV-RQOWECAXSA-N
MW264.18 g/mol
LogP0.47
Rot. Bonds5

About (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid

(Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid (PubChem CID 22458341) has the molecular formula C6H7F3O6S and a molecular weight of 264.18 g/mol. Its IUPAC name is (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid
PubChem CID22458341
Molecular FormulaC6H7F3O6S
Molecular Weight264.18 g/mol
Exact Mass263.99
IUPAC Name(Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid
SMILESCOC/C(=C/C(=O)O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O6S/c1-14-3-4(2-5(10)11)15-16(12,13)6(7,8)9/h2H,3H2,1H3,(H,10,11)/b4-2-
InChIKeyWOZDSAILVQIXIV-RQOWECAXSA-N
XLogP0.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 50.47
H-Bond Donors ≤ 51
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 (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid?
The IUPAC name of (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid (CID 22458341) is (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid.
What is the SMILES notation for (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid?
The canonical SMILES for (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid is COC/C(=C/C(=O)O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid?
The InChIKey is WOZDSAILVQIXIV-RQOWECAXSA-N. The full InChI is InChI=1S/C6H7F3O6S/c1-14-3-4(2-5(10)11)15-16(12,13)6(7,8)9/h2H,3H2,1H3,(H,10,11)/b4-2-.
What are the key properties of (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid?
(Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid has a molecular weight of 264.18 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoic acid is sourced from PubChem (CID 22458341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).