4-diazoniobenzenesulfonate;hydrochloride

C6H5ClN2O3S — CID 170853368

IUPAC4-diazoniobenzenesulfonate;hydrochloride
SMILESCl.N#[N+]c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C6H4N2O3S.ClH/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4H;1H
InChIKeyMVAFULKLPSJSGW-UHFFFAOYSA-N
MW220.64 g/mol
LogP1.50
Rot. Bonds1

About 4-diazoniobenzenesulfonate;hydrochloride

4-diazoniobenzenesulfonate;hydrochloride (PubChem CID 170853368) has the molecular formula C6H5ClN2O3S and a molecular weight of 220.64 g/mol. Its IUPAC name is 4-diazoniobenzenesulfonate;hydrochloride.

Molecular Properties

Compound Name4-diazoniobenzenesulfonate;hydrochloride
PubChem CID170853368
Molecular FormulaC6H5ClN2O3S
Molecular Weight220.64 g/mol
Exact Mass219.97
IUPAC Name4-diazoniobenzenesulfonate;hydrochloride
SMILESCl.N#[N+]c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C6H4N2O3S.ClH/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4H;1H
InChIKeyMVAFULKLPSJSGW-UHFFFAOYSA-N
XLogP1.50
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.64
LogP ≤ 51.50
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 4-diazoniobenzenesulfonate;hydrochloride?
The IUPAC name of 4-diazoniobenzenesulfonate;hydrochloride (CID 170853368) is 4-diazoniobenzenesulfonate;hydrochloride.
What is the SMILES notation for 4-diazoniobenzenesulfonate;hydrochloride?
The canonical SMILES for 4-diazoniobenzenesulfonate;hydrochloride is Cl.N#[N+]c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-diazoniobenzenesulfonate;hydrochloride?
The InChIKey is MVAFULKLPSJSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O3S.ClH/c7-8-5-1-3-6(4-2-5)12(9,10)11;/h1-4H;1H.
What are the key properties of 4-diazoniobenzenesulfonate;hydrochloride?
4-diazoniobenzenesulfonate;hydrochloride has a molecular weight of 220.64 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazoniobenzenesulfonate;hydrochloride is sourced from PubChem (CID 170853368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).