[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate

C11H5F3N4O4S — CID 89317538

IUPAC[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
SMILESN#CC(=NO)c1cccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H5F3N4O4S/c12-11(13,14)23(20,21)22-18-10(6-16)8-3-1-2-7(4-8)9(5-15)17-19/h1-4,19H
InChIKeyLCMYAHNFUDYFHQ-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.48
Rot. Bonds4

About [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate

[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate (PubChem CID 89317538) has the molecular formula C11H5F3N4O4S and a molecular weight of 346.25 g/mol. Its IUPAC name is [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
PubChem CID89317538
Molecular FormulaC11H5F3N4O4S
Molecular Weight346.25 g/mol
Exact Mass346.00
IUPAC Name[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
SMILESN#CC(=NO)c1cccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H5F3N4O4S/c12-11(13,14)23(20,21)22-18-10(6-16)8-3-1-2-7(4-8)9(5-15)17-19/h1-4,19H
InChIKeyLCMYAHNFUDYFHQ-UHFFFAOYSA-N
XLogP1.48
TPSA135.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate (CID 89317538) is [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate is N#CC(=NO)c1cccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
The InChIKey is LCMYAHNFUDYFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4O4S/c12-11(13,14)23(20,21)22-18-10(6-16)8-3-1-2-7(4-8)9(5-15)17-19/h1-4,19H.
What are the key properties of [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate?
[[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate has a molecular weight of 346.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-[3-(C-cyano-N-hydroxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 89317538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).