1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium

C21H16N3O9S3+ — CID 22829127

IUPAC1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium
SMILES[H]/N=C(/N=C(\[N+]#COS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H16N3O9S3/c22-20(32-35(27,28)18-12-6-2-7-13-18)24-21(33-36(29,30)19-14-8-3-9-15-19)23-16-31-34(25,26)17-10-4-1-5-11-17/h1-15,22H/q+1/b22-20-,24-21+
InChIKeyVABPPHZZMQOWJX-IFIHVNFVSA-N
MW550.57 g/mol
LogP2.78
Rot. Bonds6

About 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium

1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium (PubChem CID 22829127) has the molecular formula C21H16N3O9S3+ and a molecular weight of 550.57 g/mol. Its IUPAC name is 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium.

Molecular Properties

Compound Name1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium
PubChem CID22829127
Molecular FormulaC21H16N3O9S3+
Molecular Weight550.57 g/mol
Exact Mass550.00
IUPAC Name1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium
SMILES[H]/N=C(/N=C(\[N+]#COS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H16N3O9S3/c22-20(32-35(27,28)18-12-6-2-7-13-18)24-21(33-36(29,30)19-14-8-3-9-15-19)23-16-31-34(25,26)17-10-4-1-5-11-17/h1-15,22H/q+1/b22-20-,24-21+
InChIKeyVABPPHZZMQOWJX-IFIHVNFVSA-N
XLogP2.78
TPSA170.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium?
The IUPAC name of 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium (CID 22829127) is 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium.
What is the SMILES notation for 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium?
The canonical SMILES for 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium is [H]/N=C(/N=C(\[N+]#COS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium?
The InChIKey is VABPPHZZMQOWJX-IFIHVNFVSA-N. The full InChI is InChI=1S/C21H16N3O9S3/c22-20(32-35(27,28)18-12-6-2-7-13-18)24-21(33-36(29,30)19-14-8-3-9-15-19)23-16-31-34(25,26)17-10-4-1-5-11-17/h1-15,22H/q+1/b22-20-,24-21+.
What are the key properties of 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium?
1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium has a molecular weight of 550.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyloxy)-N-[(E)-C-(benzenesulfonyloxy)-N-[C-(benzenesulfonyloxy)carbonimidoyl]carbonimidoyl]formonitrilium is sourced from PubChem (CID 22829127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).