4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid

C13H11N3O6S — CID 135625932

IUPAC4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C13H11N3O6S/c17-13-6-3-11(16(18)19)7-9(13)8-14-15-10-1-4-12(5-2-10)23(20,21)22/h1-8,15,17H,(H,20,21,22)/b14-8+
InChIKeyZDKCFRVWYIVUNG-RIYZIHGNSA-N
MW337.31 g/mol
LogP1.99
Rot. Bonds5

About 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid

4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 135625932) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid
PubChem CID135625932
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Name4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1
InChIInChI=1S/C13H11N3O6S/c17-13-6-3-11(16(18)19)7-9(13)8-14-15-10-1-4-12(5-2-10)23(20,21)22/h1-8,15,17H,(H,20,21,22)/b14-8+
InChIKeyZDKCFRVWYIVUNG-RIYZIHGNSA-N
XLogP1.99
TPSA142.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4646161
2-[(Z)-[(4-chloro-3-nitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135759833
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 135775232
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 3807440
4-fluoro-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzenesulfonamide
CID 135455609
4-nitro-2-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135514277
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
2-[[(6-chloropyridazin-3-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135406122
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 135722913
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid (CID 135625932) is 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid is O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(S(=O)(=O)O)cc2)c1.
What is the InChIKey of 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is ZDKCFRVWYIVUNG-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H11N3O6S/c17-13-6-3-11(16(18)19)7-9(13)8-14-15-10-1-4-12(5-2-10)23(20,21)22/h1-8,15,17H,(H,20,21,22)/b14-8+.
What are the key properties of 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid?
4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid has a molecular weight of 337.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 135625932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).