[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate

C12H4F6N4O6S2 — CID 15404180

IUPAC[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
SMILESN#C/C(=N\OS(=O)(=O)C(F)(F)F)c1cccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H4F6N4O6S2/c13-11(14,15)29(23,24)27-21-9(5-19)7-2-1-3-8(4-7)10(6-20)22-28-30(25,26)12(16,17)18/h1-4H/b21-9+,22-10+
InChIKeySWWMJCXWZYOXHD-VGENTYGXSA-N
MW478.31 g/mol
LogP1.87
Rot. Bonds6

About [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate

[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate (PubChem CID 15404180) has the molecular formula C12H4F6N4O6S2 and a molecular weight of 478.31 g/mol. Its IUPAC name is [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
PubChem CID15404180
Molecular FormulaC12H4F6N4O6S2
Molecular Weight478.31 g/mol
Exact Mass477.95
IUPAC Name[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
SMILESN#C/C(=N\OS(=O)(=O)C(F)(F)F)c1cccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H4F6N4O6S2/c13-11(14,15)29(23,24)27-21-9(5-19)7-2-1-3-8(4-7)10(6-20)22-28-30(25,26)12(16,17)18/h1-4H/b21-9+,22-10+
InChIKeySWWMJCXWZYOXHD-VGENTYGXSA-N
XLogP1.87
TPSA159.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 89317538
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
CID 134123499
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] butane-1-sulfonate
CID 89317544
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
CID 87424810
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
[[(4-chlorophenyl)-cyanomethylidene]amino] benzenesulfonate;1-nitro-3-(trifluoromethyl)benzene
CID 158946878

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate (CID 15404180) is [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate is N#C/C(=N\OS(=O)(=O)C(F)(F)F)c1cccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
The InChIKey is SWWMJCXWZYOXHD-VGENTYGXSA-N. The full InChI is InChI=1S/C12H4F6N4O6S2/c13-11(14,15)29(23,24)27-21-9(5-19)7-2-1-3-8(4-7)10(6-20)22-28-30(25,26)12(16,17)18/h1-4H/b21-9+,22-10+.
What are the key properties of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate has a molecular weight of 478.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 15404180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).