methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate

C7H9F3O6S — CID 23657603

IUPACmethyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCOC(=O)/C(OC)=C(/C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O6S/c1-4(5(14-2)6(11)15-3)16-17(12,13)7(8,9)10/h1-3H3/b5-4+
InChIKeyADLJVGSRCOSGTC-SNAWJCMRSA-N
MW278.20 g/mol
LogP0.90
Rot. Bonds4

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

methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 23657603) has the molecular formula C7H9F3O6S and a molecular weight of 278.20 g/mol. Its IUPAC name is methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID23657603
Molecular FormulaC7H9F3O6S
Molecular Weight278.20 g/mol
Exact Mass278.01
IUPAC Namemethyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCOC(=O)/C(OC)=C(/C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O6S/c1-4(5(14-2)6(11)15-3)16-17(12,13)7(8,9)10/h1-3H3/b5-4+
InChIKeyADLJVGSRCOSGTC-SNAWJCMRSA-N
XLogP0.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid
CID 58900347
but-2-en-2-yl trifluoromethanesulfonate
CID 58952347
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
methyl 2,3-diacetyloxybut-2-enoate
CID 76655931
methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 10801422
ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 11011712
lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate
CID 175482452
dimethyl 2,3-diacetyloxybut-2-enedioate
CID 8545
methoxy trifluoromethanesulfonate
CID 87224753
trifluoromethylsulfonyl 2,2,3,3,3-pentafluoropropanoate
CID 151360600
sodium;hydride;methyl (Z)-2-cyano-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 173140327

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 23657603) is methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate is COC(=O)/C(OC)=C(/C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is ADLJVGSRCOSGTC-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H9F3O6S/c1-4(5(14-2)6(11)15-3)16-17(12,13)7(8,9)10/h1-3H3/b5-4+.
What are the key properties of methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate?
methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 278.20 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 23657603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).