tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate

C9H13F3O5S — CID 102519154

IUPACtert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESC/C(=C/C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c1-6(5-7(13)16-8(2,3)4)17-18(14,15)9(10,11)12/h5H,1-4H3/b6-5-
InChIKeyJCMXKJYPUGFTAD-WAYWQWQTSA-N
MW290.26 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate

tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 102519154) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
PubChem CID102519154
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Nametert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate
SMILESC/C(=C/C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O5S/c1-6(5-7(13)16-8(2,3)4)17-18(14,15)9(10,11)12/h5H,1-4H3/b6-5-
InChIKeyJCMXKJYPUGFTAD-WAYWQWQTSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.10
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
ethyl (Z)-4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 102519157
ethyl (Z)-4-ethoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 135075211
Methyl 3-(trifluoromethylsulfonyloxy)crotonate
CID 5706537
2-Butenoic acid, 3-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester, (2E)-
CID 58982117
ethyl (Z)-4,4,4-trifluoro-3-methylsulfonyloxybut-2-enoate
CID 88462853
Ethyl 4,4,4-trifluoro-3-methylsulfonyloxybut-2-enoate
CID 88462854
(E)-3-[(Trifluoromethylsulfonyl)oxy]-4-methyl-2-pentenoic acid ethyl ester
CID 102519158
methyl (2E,4E)-2-methyl-5-(trifluoromethylsulfonyloxy)hexa-2,4-dienoate
CID 122535078
Ethyl 4-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 151394226
Methyl 3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 2760123

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The IUPAC name of tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 102519154) is tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate is C/C(=C/C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
The InChIKey is JCMXKJYPUGFTAD-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H13F3O5S/c1-6(5-7(13)16-8(2,3)4)17-18(14,15)9(10,11)12/h5H,1-4H3/b6-5-.
What are the key properties of tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate?
tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 290.26 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 102519154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).