[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate

C12H7F3N4O6S2 — CID 118391607

IUPAC[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
SMILESCS(=O)(=O)ON=C(C#N)c1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H7F3N4O6S2/c1-26(20,21)24-18-10(6-16)8-2-4-9(5-3-8)11(7-17)19-25-27(22,23)12(13,14)15/h2-5H,1H3
InChIKeyQFBICZZOUUWJCD-UHFFFAOYSA-N
MW424.34 g/mol
LogP0.98
Rot. Bonds6

About [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate

[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate (PubChem CID 118391607) has the molecular formula C12H7F3N4O6S2 and a molecular weight of 424.34 g/mol. Its IUPAC name is [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
PubChem CID118391607
Molecular FormulaC12H7F3N4O6S2
Molecular Weight424.34 g/mol
Exact Mass423.98
IUPAC Name[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
SMILESCS(=O)(=O)ON=C(C#N)c1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H7F3N4O6S2/c1-26(20,21)24-18-10(6-16)8-2-4-9(5-3-8)11(7-17)19-25-27(22,23)12(13,14)15/h2-5H,1H3
InChIKeyQFBICZZOUUWJCD-UHFFFAOYSA-N
XLogP0.98
TPSA159.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 50.98
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

[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
CID 15404180
[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 89317538
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
[(Z)-[cyano-(3-fluorophenyl)methylidene]amino] methanesulfonate
CID 134123499
[[cyano-(3,5-dimethylphenyl)methylidene]amino] methanesulfonate;ethene
CID 158907606
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
CID 87733661
[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
CID 123370507
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
CID 150092447
1-N,4-N-bis(methylsulfanyloxy)benzene-1,4-dicarboximidoyl cyanide
CID 143336815

Frequently Asked Questions

What is the IUPAC name of [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate (CID 118391607) is [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate is CS(=O)(=O)ON=C(C#N)c1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
The InChIKey is QFBICZZOUUWJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O6S2/c1-26(20,21)24-18-10(6-16)8-2-4-9(5-3-8)11(7-17)19-25-27(22,23)12(13,14)15/h2-5H,1H3.
What are the key properties of [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate has a molecular weight of 424.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 118391607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).