[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate

C12H8F6O5S — CID 139647997

IUPAC[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate
SMILESCOc1cccc(C(=O)C=C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H8F6O5S/c1-22-8-4-2-3-7(5-8)9(19)6-10(11(13,14)15)23-24(20,21)12(16,17)18/h2-6H,1H3
InChIKeyXAKJHRCLJWUOAN-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.19
Rot. Bonds5

About [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate

[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate (PubChem CID 139647997) has the molecular formula C12H8F6O5S and a molecular weight of 378.25 g/mol. Its IUPAC name is [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate
PubChem CID139647997
Molecular FormulaC12H8F6O5S
Molecular Weight378.25 g/mol
Exact Mass378.00
IUPAC Name[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate
SMILESCOc1cccc(C(=O)C=C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H8F6O5S/c1-22-8-4-2-3-7(5-8)9(19)6-10(11(13,14)15)23-24(20,21)12(16,17)18/h2-6H,1H3
InChIKeyXAKJHRCLJWUOAN-UHFFFAOYSA-N
XLogP3.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.19
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

1-chloro-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 74687568
4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 977756
(E)-3-(3,4-difluoroanilino)-1-(3-methoxyphenyl)but-2-en-1-one
CID 5428617
1-(3-methoxyphenyl)-3-pyridin-4-ylbut-2-en-1-one
CID 86237720
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 7147454
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate
CID 175482452
(E)-1-(3-methoxyphenyl)-3-[4-methyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90090497

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate (CID 139647997) is [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate is COc1cccc(C(=O)C=C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate?
The InChIKey is XAKJHRCLJWUOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O5S/c1-22-8-4-2-3-7(5-8)9(19)6-10(11(13,14)15)23-24(20,21)12(16,17)18/h2-6H,1H3.
What are the key properties of [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate?
[1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate has a molecular weight of 378.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139647997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).