2-diazoniobenzenesulfonate

C6H4N2O3S — CID 10535477

IUPAC2-diazoniobenzenesulfonate
SMILESN#[N+]c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H
InChIKeyFVBQLLGDMXIQEI-UHFFFAOYSA-N
MW184.18 g/mol
LogP1.08
Rot. Bonds1

About 2-diazoniobenzenesulfonate

2-diazoniobenzenesulfonate (PubChem CID 10535477) has the molecular formula C6H4N2O3S and a molecular weight of 184.18 g/mol. Its IUPAC name is 2-diazoniobenzenesulfonate.

Molecular Properties

Compound Name2-diazoniobenzenesulfonate
PubChem CID10535477
Molecular FormulaC6H4N2O3S
Molecular Weight184.18 g/mol
Exact Mass183.99
IUPAC Name2-diazoniobenzenesulfonate
SMILESN#[N+]c1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H
InChIKeyFVBQLLGDMXIQEI-UHFFFAOYSA-N
XLogP1.08
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazoniobenzenesulfonate?
The IUPAC name of 2-diazoniobenzenesulfonate (CID 10535477) is 2-diazoniobenzenesulfonate.
What is the SMILES notation for 2-diazoniobenzenesulfonate?
The canonical SMILES for 2-diazoniobenzenesulfonate is N#[N+]c1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-diazoniobenzenesulfonate?
The InChIKey is FVBQLLGDMXIQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H.
What are the key properties of 2-diazoniobenzenesulfonate?
2-diazoniobenzenesulfonate has a molecular weight of 184.18 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazoniobenzenesulfonate is sourced from PubChem (CID 10535477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).