ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate

C6H7F3O5S — CID 86758106

IUPACethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
SMILESCCOC(=O)/C=C/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O5S/c1-2-13-5(10)3-4-14-15(11,12)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyOZFJZNUEBLRMFU-ONEGZZNKSA-N
MW248.18 g/mol
LogP0.93
Rot. Bonds4

About ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate

ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate (PubChem CID 86758106) has the molecular formula C6H7F3O5S and a molecular weight of 248.18 g/mol. Its IUPAC name is ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
PubChem CID86758106
Molecular FormulaC6H7F3O5S
Molecular Weight248.18 g/mol
Exact Mass248.00
IUPAC Nameethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
SMILESCCOC(=O)/C=C/OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O5S/c1-2-13-5(10)3-4-14-15(11,12)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKeyOZFJZNUEBLRMFU-ONEGZZNKSA-N
XLogP0.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

ethyl 3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 54177187
ethyl (Z)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 86758108
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
sodium (E)-4-ethoxy-4-oxobut-2-enoic acid
CID 20838311
carbonic acid;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 175217874
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 91205025

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate (CID 86758106) is ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate is CCOC(=O)/C=C/OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
The InChIKey is OZFJZNUEBLRMFU-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7F3O5S/c1-2-13-5(10)3-4-14-15(11,12)6(7,8)9/h3-4H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate?
ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate has a molecular weight of 248.18 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(trifluoromethylsulfonyloxy)prop-2-enoate is sourced from PubChem (CID 86758106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).