sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride

C6H5N2NaO4S — CID 173452111

IUPACsodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride
SMILES[H-].[N-]=[N+]=C1C=C(S(=O)(=O)O)C=CC1=O.[Na+]
InChIInChI=1S/C6H4N2O4S.Na.H/c7-8-5-3-4(13(10,11)12)1-2-6(5)9;;/h1-3H,(H,10,11,12);;/q;+1;-1
InChIKeyFPNHJTDFKYVSDC-UHFFFAOYSA-N
MW224.17 g/mol
LogP-3.32
Rot. Bonds1

About sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride

sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride (PubChem CID 173452111) has the molecular formula C6H5N2NaO4S and a molecular weight of 224.17 g/mol. Its IUPAC name is sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride
PubChem CID173452111
Molecular FormulaC6H5N2NaO4S
Molecular Weight224.17 g/mol
Exact Mass223.99
IUPAC Namesodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride
SMILES[H-].[N-]=[N+]=C1C=C(S(=O)(=O)O)C=CC1=O.[Na+]
InChIInChI=1S/C6H4N2O4S.Na.H/c7-8-5-3-4(13(10,11)12)1-2-6(5)9;;/h1-3H,(H,10,11,12);;/q;+1;-1
InChIKeyFPNHJTDFKYVSDC-UHFFFAOYSA-N
XLogP-3.32
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-3.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride (CID 173452111) is sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride is [H-].[N-]=[N+]=C1C=C(S(=O)(=O)O)C=CC1=O.[Na+].
What is the InChIKey of sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride?
The InChIKey is FPNHJTDFKYVSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4S.Na.H/c7-8-5-3-4(13(10,11)12)1-2-6(5)9;;/h1-3H,(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride?
sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride has a molecular weight of 224.17 g/mol, XLogP of -3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-diazo-4-oxocyclohexa-1,5-diene-1-sulfonic acid;hydride is sourced from PubChem (CID 173452111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).