(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate

C17H12F6N2O7S2 — CID 134883214

IUPAC(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate
SMILESCOc1ccc(/C(OS(=O)(=O)C(F)(F)F)=C(\[N+]#N)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H12F3N2O4S.CHF3O3S/c1-24-13-9-7-12(8-10-13)15(25-26(22,23)16(17,18)19)14(21-20)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1/b15-14+;
InChIKeyMWOASPKSGPZDGC-WPDLWGESSA-M
MW534.41 g/mol
LogP4.29
Rot. Bonds5

About (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate

(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate (PubChem CID 134883214) has the molecular formula C17H12F6N2O7S2 and a molecular weight of 534.41 g/mol. Its IUPAC name is (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate
PubChem CID134883214
Molecular FormulaC17H12F6N2O7S2
Molecular Weight534.41 g/mol
Exact Mass534.00
IUPAC Name(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate
SMILESCOc1ccc(/C(OS(=O)(=O)C(F)(F)F)=C(\[N+]#N)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H12F3N2O4S.CHF3O3S/c1-24-13-9-7-12(8-10-13)15(25-26(22,23)16(17,18)19)14(21-20)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1/b15-14+;
InChIKeyMWOASPKSGPZDGC-WPDLWGESSA-M
XLogP4.29
TPSA137.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484
[(E)-2-cyano-1-phenylprop-1-enyl] trifluoromethanesulfonate
CID 10517666
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate
CID 175482452
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
[2-(4-methylphenyl)-1-phenyliodonio-2-(trifluoromethylsulfonyloxy)ethenyl]-phenyliodanium
CID 177432044
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate?
The IUPAC name of (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate (CID 134883214) is (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate.
What is the SMILES notation for (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate?
The canonical SMILES for (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate is COc1ccc(/C(OS(=O)(=O)C(F)(F)F)=C(\[N+]#N)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate?
The InChIKey is MWOASPKSGPZDGC-WPDLWGESSA-M. The full InChI is InChI=1S/C16H12F3N2O4S.CHF3O3S/c1-24-13-9-7-12(8-10-13)15(25-26(22,23)16(17,18)19)14(21-20)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1/b15-14+;.
What are the key properties of (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate?
(E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate has a molecular weight of 534.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methoxyphenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenediazonium;trifluoromethanesulfonate is sourced from PubChem (CID 134883214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).