(4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium

C8H11N3O4S+2 — CID 56627793

IUPAC(4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium
SMILESCC[N+](O)(O)S(=O)(=O)c1ccc([N+]#N)cc1
InChIInChI=1S/C8H11N3O4S/c1-2-11(12,13)16(14,15)8-5-3-7(10-9)4-6-8/h3-6,12-13H,2H2,1H3/q+2
InChIKeyFXYBGUUPISOWJA-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.47
Rot. Bonds3

About (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium

(4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium (PubChem CID 56627793) has the molecular formula C8H11N3O4S+2 and a molecular weight of 245.26 g/mol. Its IUPAC name is (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium.

Molecular Properties

Compound Name(4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium
PubChem CID56627793
Molecular FormulaC8H11N3O4S+2
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name(4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium
SMILESCC[N+](O)(O)S(=O)(=O)c1ccc([N+]#N)cc1
InChIInChI=1S/C8H11N3O4S/c1-2-11(12,13)16(14,15)8-5-3-7(10-9)4-6-8/h3-6,12-13H,2H2,1H3/q+2
InChIKeyFXYBGUUPISOWJA-UHFFFAOYSA-N
XLogP1.47
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-sulfobenzenediazonium bromide
CID 11010880
4-diazoniobenzenesulfonate;hydrochloride
CID 170853368
4-diazoniobenzenesulfonate;hydron
CID 101327124
4-(2-sulfoethylsulfonyl)benzenediazonium
CID 11809152
4-hydroxybenzenediazonium;sulfuric acid
CID 88765564
4-diazoniobenzenesulfonate;hydron;tetrafluoroborate
CID 170841623
4-(dimethylamino)benzenediazonium;trifluoromethanesulfonate
CID 22486772
4-(2-carboxyethyl)benzenediazonium;hydrogen sulfate
CID 24834554
4-ethoxybenzenediazonium nitrate
CID 19702448
ethyl-dihydroxy-sulfoazanium
CID 54500104
hydrogen sulfate;4-(N-methoxyanilino)benzenediazonium
CID 87981415
4-(carboxymethyl)benzenediazonium
CID 12823324

Frequently Asked Questions

What is the IUPAC name of (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium?
The IUPAC name of (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium (CID 56627793) is (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium.
What is the SMILES notation for (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium?
The canonical SMILES for (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium is CC[N+](O)(O)S(=O)(=O)c1ccc([N+]#N)cc1.
What is the InChIKey of (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium?
The InChIKey is FXYBGUUPISOWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-2-11(12,13)16(14,15)8-5-3-7(10-9)4-6-8/h3-6,12-13H,2H2,1H3/q+2.
What are the key properties of (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium?
(4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium has a molecular weight of 245.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diazoniophenyl)sulfonyl-ethyl-dihydroxyazanium is sourced from PubChem (CID 56627793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).