disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate

C12H6N4Na2O6S2+2 — CID 59059895

IUPACdisodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate
SMILESN#[N+]c1ccc(-c2ccc([N+]#N)c(S(=O)(=O)[O-])c2)cc1SOO[O-].[Na+].[Na+]
InChIInChI=1S/C12H6N4O6S2.2Na/c13-15-9-3-1-7(5-11(9)23-22-21-17)8-2-4-10(16-14)12(6-8)24(18,19)20;;/h1-6H;;/q;2*+1
InChIKeyNTMIRPGDRPREDX-UHFFFAOYSA-N
MW412.32 g/mol
LogP-3.53
Rot. Bonds5

About disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate

disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate (PubChem CID 59059895) has the molecular formula C12H6N4Na2O6S2+2 and a molecular weight of 412.32 g/mol. Its IUPAC name is disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate
PubChem CID59059895
Molecular FormulaC12H6N4Na2O6S2+2
Molecular Weight412.32 g/mol
Exact Mass411.95
IUPAC Namedisodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate
SMILESN#[N+]c1ccc(-c2ccc([N+]#N)c(S(=O)(=O)[O-])c2)cc1SOO[O-].[Na+].[Na+]
InChIInChI=1S/C12H6N4O6S2.2Na/c13-15-9-3-1-7(5-11(9)23-22-21-17)8-2-4-10(16-14)12(6-8)24(18,19)20;;/h1-6H;;/q;2*+1
InChIKeyNTMIRPGDRPREDX-UHFFFAOYSA-N
XLogP-3.53
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 5-3.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate?
The IUPAC name of disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate (CID 59059895) is disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate.
What is the SMILES notation for disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate?
The canonical SMILES for disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate is N#[N+]c1ccc(-c2ccc([N+]#N)c(S(=O)(=O)[O-])c2)cc1SOO[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate?
The InChIKey is NTMIRPGDRPREDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4O6S2.2Na/c13-15-9-3-1-7(5-11(9)23-22-21-17)8-2-4-10(16-14)12(6-8)24(18,19)20;;/h1-6H;;/q;2*+1.
What are the key properties of disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate?
disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate has a molecular weight of 412.32 g/mol, XLogP of -3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-diazonio-5-(4-diazonio-3-oxidoperoxysulfanylphenyl)benzenesulfonate is sourced from PubChem (CID 59059895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).