[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate

C12H9ClF6O3S — CID 122383658

IUPAC[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate
SMILESCC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H9ClF6O3S/c1-2-9(11(14,15)16)10(7-3-5-8(13)6-4-7)22-23(20,21)12(17,18)19/h3-6H,2H2,1H3/b10-9+
InChIKeyXSGGRMDLNOPGOS-MDZDMXLPSA-N
MW382.71 g/mol
LogP4.89
Rot. Bonds4

About [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate

[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate (PubChem CID 122383658) has the molecular formula C12H9ClF6O3S and a molecular weight of 382.71 g/mol. Its IUPAC name is [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate
PubChem CID122383658
Molecular FormulaC12H9ClF6O3S
Molecular Weight382.71 g/mol
Exact Mass381.99
IUPAC Name[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate
SMILESCC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C12H9ClF6O3S/c1-2-9(11(14,15)16)10(7-3-5-8(13)6-4-7)22-23(20,21)12(17,18)19/h3-6H,2H2,1H3/b10-9+
InChIKeyXSGGRMDLNOPGOS-MDZDMXLPSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[1-(4-Chlorophenyl)-2,2-difluoroethenyl] 4-methylbenzenesulfonate
CID 50915349
Trifluoromethanesulfonic acid 1-(4-chlorophenyl)ethenyl ester
CID 11011611
alpha-(Difluoromethylene)-4-chlorobenzyloxytrimethylsilane
CID 11747440
(4-Chlorophenyl)methyl trifluoromethanesulfonate
CID 22244920
1-(3-Chlorophenyl)ethenyl trifluoromethanesulfonate
CID 85845663
1-(3,4-Dichlorophenyl)ethenyl trifluoromethanesulfonate
CID 155664481
4-Chlorobenzyl methanesulfonate
CID 10889455
[(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
CID 13270839
1-Chloro-4-(trifluoromethylsulfanyloxymethyl)benzene
CID 14897612
(4-Chlorophenyl)methyl trifluoromethanesulfinate
CID 14897616
[(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 122392066
[(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate
CID 132551156

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate (CID 122383658) is [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate is CC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate?
The InChIKey is XSGGRMDLNOPGOS-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H9ClF6O3S/c1-2-9(11(14,15)16)10(7-3-5-8(13)6-4-7)22-23(20,21)12(17,18)19/h3-6H,2H2,1H3/b10-9+.
What are the key properties of [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate?
[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate has a molecular weight of 382.71 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 122383658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).