ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate

C7H6F6O5S — CID 10860029

IUPACethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)/C=C(\OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O5S/c1-2-17-5(14)3-4(6(8,9)10)18-19(15,16)7(11,12)13/h3H,2H2,1H3/b4-3-
InChIKeyBDUFKYMWNPONCZ-ARJAWSKDSA-N
MW316.18 g/mol
LogP1.86
Rot. Bonds4

About ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 10860029) has the molecular formula C7H6F6O5S and a molecular weight of 316.18 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID10860029
Molecular FormulaC7H6F6O5S
Molecular Weight316.18 g/mol
Exact Mass315.98
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESCCOC(=O)/C=C(\OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O5S/c1-2-17-5(14)3-4(6(8,9)10)18-19(15,16)7(11,12)13/h3H,2H2,1H3/b4-3-
InChIKeyBDUFKYMWNPONCZ-ARJAWSKDSA-N
XLogP1.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.86
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

3-(Trifluoromethylsulfonyloxy)isocrotonic acid ethyl ester
CID 11021668
3-(Trifluoromethylsulfonyloxy)crotonic acid ethyl ester
CID 11207722
4-(Trifluoromethylsulfonyloxy)-2,5-dihydrofuran-2-one
CID 11075265
ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 135075211
Methyl 3-(trifluoromethylsulfonyloxy)crotonate
CID 5706537
ethyl (E)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 22995359
Ethyl 4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 53676863
Methyl 4-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 53930511
Ethyl 3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 54177187
2-Butenoic acid, 3-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester, (2E)-
CID 58982117
3-[(Trifluoromethylsulfonyl)oxy]acrylic acid ethyl ester
CID 86758106
(Z)-3-[(Trifluoromethylsulfonyl)oxy]acrylic acid ethyl ester
CID 86758108

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 10860029) is ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate is CCOC(=O)/C=C(\OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is BDUFKYMWNPONCZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H6F6O5S/c1-2-17-5(14)3-4(6(8,9)10)18-19(15,16)7(11,12)13/h3H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 316.18 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 10860029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).