3-(azidodiazenyl)-2-phenylbenzenesulfonic acid

C12H9N5O3S — CID 141442999

IUPAC3-(azidodiazenyl)-2-phenylbenzenesulfonic acid
SMILES[N-]=[N+]=N/N=N/c1cccc(S(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C12H9N5O3S/c13-15-17-16-14-10-7-4-8-11(21(18,19)20)12(10)9-5-2-1-3-6-9/h1-8H,(H,18,19,20)/b16-14+
InChIKeyRPUGOXWUMVWXLI-JQIJEIRASA-N
MW303.30 g/mol
LogP3.91
Rot. Bonds4

About 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid

3-(azidodiazenyl)-2-phenylbenzenesulfonic acid (PubChem CID 141442999) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(azidodiazenyl)-2-phenylbenzenesulfonic acid
PubChem CID141442999
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name3-(azidodiazenyl)-2-phenylbenzenesulfonic acid
SMILES[N-]=[N+]=N/N=N/c1cccc(S(=O)(=O)O)c1-c1ccccc1
InChIInChI=1S/C12H9N5O3S/c13-15-17-16-14-10-7-4-8-11(21(18,19)20)12(10)9-5-2-1-3-6-9/h1-8H,(H,18,19,20)/b16-14+
InChIKeyRPUGOXWUMVWXLI-JQIJEIRASA-N
XLogP3.91
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-2-phenyl-4-phenyldiazenylbenzenesulfonic acid
CID 141358216
3-chloro-2-phenylbenzenesulfonic acid
CID 54507114
1-azido-2-(2-azidophenyl)sulfonylbenzene
CID 86105222
biphenylene-1,5-disulfonic acid
CID 165163925
3-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 88516198
3-docosyl-2-phenylbenzenesulfonic acid
CID 175338328
azulene;sulfuric acid
CID 172847947
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
2-(methoxydiazenyl)benzenesulfonic acid
CID 88514603
azulene-1-sulfonic acid
CID 159727462
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
2-hydroxybenzoic acid;4-hydroxy-2,3-diphenylbenzenesulfonic acid
CID 160857482

Frequently Asked Questions

What is the IUPAC name of 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid?
The IUPAC name of 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid (CID 141442999) is 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid.
What is the SMILES notation for 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid?
The canonical SMILES for 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid is [N-]=[N+]=N/N=N/c1cccc(S(=O)(=O)O)c1-c1ccccc1.
What is the InChIKey of 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid?
The InChIKey is RPUGOXWUMVWXLI-JQIJEIRASA-N. The full InChI is InChI=1S/C12H9N5O3S/c13-15-17-16-14-10-7-4-8-11(21(18,19)20)12(10)9-5-2-1-3-6-9/h1-8H,(H,18,19,20)/b16-14+.
What are the key properties of 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid?
3-(azidodiazenyl)-2-phenylbenzenesulfonic acid has a molecular weight of 303.30 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidodiazenyl)-2-phenylbenzenesulfonic acid is sourced from PubChem (CID 141442999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).