sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate

C8H4F3NaO2S — CID 167420353

IUPACsodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cccs1)C(F)(F)F.[Na+]
InChIInChI=1S/C8H5F3O2S.Na/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-4,12H;/q;+1/p-1/b5-4-;
InChIKeyJJYAYKJXFYAJOR-MKWAYWHRSA-M
MW244.17 g/mol
LogP-1.42
Rot. Bonds2

About sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate

sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate (PubChem CID 167420353) has the molecular formula C8H4F3NaO2S and a molecular weight of 244.17 g/mol. Its IUPAC name is sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate.

Molecular Properties

Compound Namesodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
PubChem CID167420353
Molecular FormulaC8H4F3NaO2S
Molecular Weight244.17 g/mol
Exact Mass243.98
IUPAC Namesodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
SMILESO=C(/C=C(\[O-])c1cccs1)C(F)(F)F.[Na+]
InChIInChI=1S/C8H5F3O2S.Na/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-4,12H;/q;+1/p-1/b5-4-;
InChIKeyJJYAYKJXFYAJOR-MKWAYWHRSA-M
XLogP-1.42
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
sodium thiophene-2-carboxylate
CID 23672340
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
CID 11983060
CID 11983060
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-one
CID 103749127
N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
nickel(2+);(Z)-3-[2-[[(Z)-4-oxido-4-thiophen-2-ylbut-3-en-2-ylidene]amino]ethylimino]-1-thiophen-2-ylbut-1-en-1-olate
CID 139178965
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
CID 71404653

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The IUPAC name of sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate (CID 167420353) is sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate.
What is the SMILES notation for sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The canonical SMILES for sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate is O=C(/C=C(\[O-])c1cccs1)C(F)(F)F.[Na+].
What is the InChIKey of sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
The InChIKey is JJYAYKJXFYAJOR-MKWAYWHRSA-M. The full InChI is InChI=1S/C8H5F3O2S.Na/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;/h1-4,12H;/q;+1/p-1/b5-4-;.
What are the key properties of sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate?
sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate has a molecular weight of 244.17 g/mol, XLogP of -1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate is sourced from PubChem (CID 167420353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).