[[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite

C11H4F3N4O6S2- — CID 89151812

IUPAC[[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite
SMILESN#CC(=NOS(=O)[O-])c1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H5F3N4O6S2/c12-11(13,14)26(21,22)24-18-10(6-16)8-3-1-7(2-4-8)9(5-15)17-23-25(19)20/h1-4H,(H,19,20)/p-1
InChIKeyGGUJQHUXKFMKFK-UHFFFAOYSA-M
MW409.30 g/mol
LogP0.82
Rot. Bonds6

About [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite

[[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite (PubChem CID 89151812) has the molecular formula C11H4F3N4O6S2- and a molecular weight of 409.30 g/mol. Its IUPAC name is [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite.

Molecular Properties

Compound Name[[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite
PubChem CID89151812
Molecular FormulaC11H4F3N4O6S2-
Molecular Weight409.30 g/mol
Exact Mass408.95
IUPAC Name[[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite
SMILESN#CC(=NOS(=O)[O-])c1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H5F3N4O6S2/c12-11(13,14)26(21,22)24-18-10(6-16)8-3-1-7(2-4-8)9(5-15)17-23-25(19)20/h1-4H,(H,19,20)/p-1
InChIKeyGGUJQHUXKFMKFK-UHFFFAOYSA-M
XLogP0.82
TPSA165.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 50.82
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': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite?
The IUPAC name of [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite (CID 89151812) is [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite.
What is the SMILES notation for [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite?
The canonical SMILES for [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite is N#CC(=NOS(=O)[O-])c1ccc(C(C#N)=NOS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite?
The InChIKey is GGUJQHUXKFMKFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H5F3N4O6S2/c12-11(13,14)26(21,22)24-18-10(6-16)8-3-1-7(2-4-8)9(5-15)17-23-25(19)20/h1-4H,(H,19,20)/p-1.
What are the key properties of [[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite?
[[cyano-[4-[C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite has a molecular weight of 409.30 g/mol, XLogP of 0.82, 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-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] sulfite is sourced from PubChem (CID 89151812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).