5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid

C12H9N3O6S — CID 136981116

IUPAC5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H9N3O6S/c16-10-5-6-11(12(7-10)22(19,20)21)14-13-8-1-3-9(4-2-8)15(17)18/h1-7,16H,(H,19,20,21)/b14-13+
InChIKeyUUKWSJDCIKPSIV-BUHFOSPRSA-N
MW323.29 g/mol
LogP2.96
Rot. Bonds4

About 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid

5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid (PubChem CID 136981116) has the molecular formula C12H9N3O6S and a molecular weight of 323.29 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
PubChem CID136981116
Molecular FormulaC12H9N3O6S
Molecular Weight323.29 g/mol
Exact Mass323.02
IUPAC Name5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C12H9N3O6S/c16-10-5-6-11(12(7-10)22(19,20)21)14-13-8-1-3-9(4-2-8)15(17)18/h1-7,16H,(H,19,20,21)/b14-13+
InChIKeyUUKWSJDCIKPSIV-BUHFOSPRSA-N
XLogP2.96
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid
CID 135968934
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
CID 137242219
CID 137242219
pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate
CID 170840577
3-[3-hydroxy-4-[(4-nitrophenyl)diazenyl]-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 136882825
[3-(hydroxymethyl)-4-[(4-nitrophenyl)diazenyl]anilino]methanesulfonic acid
CID 150250346
CID 137221760
CID 137221760
4-[[3,5-dihydroxy-4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 165363750
4-nitrophenol;phosphane
CID 157153413
ACID BLACK 41 (C.I. 20480)
CID 137228286

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid (CID 136981116) is 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid is O=[N+]([O-])c1ccc(/N=N/c2ccc(O)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is UUKWSJDCIKPSIV-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H9N3O6S/c16-10-5-6-11(12(7-10)22(19,20)21)14-13-8-1-3-9(4-2-8)15(17)18/h1-7,16H,(H,19,20,21)/b14-13+.
What are the key properties of 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid?
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 323.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136981116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).