(1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one

C9H2F12O9S4 — CID 87537087

IUPAC(1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one
SMILESO=C(/C(=C\S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)/C(=C\S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H2F12O9S4/c10-6(11,12)31(23,24)1-3(33(27,28)8(16,17)18)5(22)4(34(29,30)9(19,20)21)2-32(25,26)7(13,14)15/h1-2H/b3-1+,4-2+
InChIKeyMKGOQSXVUJBOKU-ZPUQHVIOSA-N
MW610.35 g/mol
LogP1.98
Rot. Bonds6

About (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one

(1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one (PubChem CID 87537087) has the molecular formula C9H2F12O9S4 and a molecular weight of 610.35 g/mol. Its IUPAC name is (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one
PubChem CID87537087
Molecular FormulaC9H2F12O9S4
Molecular Weight610.35 g/mol
Exact Mass609.84
IUPAC Name(1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one
SMILESO=C(/C(=C\S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)/C(=C\S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H2F12O9S4/c10-6(11,12)31(23,24)1-3(33(27,28)8(16,17)18)5(22)4(34(29,30)9(19,20)21)2-32(25,26)7(13,14)15/h1-2H/b3-1+,4-2+
InChIKeyMKGOQSXVUJBOKU-ZPUQHVIOSA-N
XLogP1.98
TPSA153.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(trifluoromethylsulfonyl)hexa-1,3,5-triene
CID 54197204
trifluoromethylsulfonylformic acid
CID 54036452
copper;bis(trifluoromethanesulfonate);trihydrate
CID 140682148
1,2-bis(trifluoromethylsulfonyl)ethane
CID 141114696
1,1,3,3-tetrakis(trifluoromethylsulfonyl)prop-1-ene
CID 177479465
bis(trifluoromethylsulfonyl)azanide;gold(1+)
CID 102109298
tris(bis(trifluoromethylsulfonyl)azanide);ruthenium(3+)
CID 158320833
bis(trifluoromethylsulfonyl)azanide;uranium
CID 162552088
fluoro(trifluoromethylsulfonyl)azanide
CID 154510873
lithium [[[oxido-oxo-(trifluoromethyl)-λ6-sulfanylidene]-(trifluoromethylsulfonyl)methyl]-oxo-(trifluoromethyl)-λ6-sulfanylidene]oxidanium
CID 170842572
3-methyl-2-(trifluoromethylsulfonyl)but-1-ene
CID 89138166
2,2-bis(trifluoromethylsulfonyl)acetamide
CID 139995086

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one (CID 87537087) is (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one is O=C(/C(=C\S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)/C(=C\S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one?
The InChIKey is MKGOQSXVUJBOKU-ZPUQHVIOSA-N. The full InChI is InChI=1S/C9H2F12O9S4/c10-6(11,12)31(23,24)1-3(33(27,28)8(16,17)18)5(22)4(34(29,30)9(19,20)21)2-32(25,26)7(13,14)15/h1-2H/b3-1+,4-2+.
What are the key properties of (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one?
(1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one has a molecular weight of 610.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,2,4,5-tetrakis(trifluoromethylsulfonyl)penta-1,4-dien-3-one is sourced from PubChem (CID 87537087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).