[(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate

C17H12F6O7S2 — CID 13270841

IUPAC[(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
SMILESCOc1ccc(/C(OS(=O)(=O)C(F)(F)F)=C(/OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H12F6O7S2/c1-28-13-9-7-12(8-10-13)15(30-32(26,27)17(21,22)23)14(11-5-3-2-4-6-11)29-31(24,25)16(18,19)20/h2-10H,1H3/b15-14-
InChIKeyFDGKLKMYUPKCNG-PFONDFGASA-N
MW506.40 g/mol
LogP4.25
Rot. Bonds7

About [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate

[(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate (PubChem CID 13270841) has the molecular formula C17H12F6O7S2 and a molecular weight of 506.40 g/mol. Its IUPAC name is [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
PubChem CID13270841
Molecular FormulaC17H12F6O7S2
Molecular Weight506.40 g/mol
Exact Mass505.99
IUPAC Name[(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
SMILESCOc1ccc(/C(OS(=O)(=O)C(F)(F)F)=C(/OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C17H12F6O7S2/c1-28-13-9-7-12(8-10-13)15(30-32(26,27)17(21,22)23)14(11-5-3-2-4-6-11)29-31(24,25)16(18,19)20/h2-10H,1H3/b15-14-
InChIKeyFDGKLKMYUPKCNG-PFONDFGASA-N
XLogP4.25
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
3-Methoxy-3-[4-(trifluoromethoxy)phenyl]-1,2-dioxaspiro[5.5]undec-4-ene
CID 44308947
5-Methoxy-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957354
1-[[(E)-2-(4-fluorophenyl)ethenyl]sulfonylmethyl]-4-methoxybenzene
CID 9948470
1,1'-(Oxybis(methylene))bis(4-methoxybenzene)
CID 221176
1,2,3-Trifluoro-4-[(4-methoxyphenyl)methoxy]benzene
CID 156808701
1,2,3-Trifluoro-5-[(Z)-2-(3-fluoro-4-methoxy-phenyl)-vinyl]-benzene
CID 11780979
1,3,5-trimethoxy-2-[(E)-2-[[4-(trifluoromethoxy)phenyl]methylsulfonyl]ethenyl]benzene
CID 24755399
1-Methoxy-4-(alpha,alpha,beta,beta-tetrafluorophenethyl)benzene
CID 10107919
1,1'-[(1E)-1,2-Difluoro-1,2-ethenediyl]bis[4-methoxybenzene]
CID 15584106
1-methoxy-4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 19436335
(3-(2-Methoxy-5-methylphenyl)-3-phenylpropyl) methanesulfonate
CID 49844061

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate (CID 13270841) is [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate is COc1ccc(/C(OS(=O)(=O)C(F)(F)F)=C(/OS(=O)(=O)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
The InChIKey is FDGKLKMYUPKCNG-PFONDFGASA-N. The full InChI is InChI=1S/C17H12F6O7S2/c1-28-13-9-7-12(8-10-13)15(30-32(26,27)17(21,22)23)14(11-5-3-2-4-6-11)29-31(24,25)16(18,19)20/h2-10H,1H3/b15-14-.
What are the key properties of [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
[(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate has a molecular weight of 506.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 13270841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).