5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

C21H17N3O9S2 — CID 3022765

IUPAC5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCc1ccc(O)c(/N=N/c2ccc(C=Cc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C21H17N3O9S2/c1-13-2-9-19(25)18(10-13)23-22-16-7-5-14(20(11-16)34(28,29)30)3-4-15-6-8-17(24(26)27)12-21(15)35(31,32)33/h2-12,25H,1H3,(H,28,29,30)(H,31,32,33)/b4-3?,23-22+
InChIKeyCYPTVFMYUBJWES-RWZFSBJBSA-N
MW519.51 g/mol
LogP4.69
Rot. Bonds7

About 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid

5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 3022765) has the molecular formula C21H17N3O9S2 and a molecular weight of 519.51 g/mol. Its IUPAC name is 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID3022765
Molecular FormulaC21H17N3O9S2
Molecular Weight519.51 g/mol
Exact Mass519.04
IUPAC Name5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCc1ccc(O)c(/N=N/c2ccc(C=Cc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C21H17N3O9S2/c1-13-2-9-19(25)18(10-13)23-22-16-7-5-14(20(11-16)34(28,29)30)3-4-15-6-8-17(24(26)27)12-21(15)35(31,32)33/h2-12,25H,1H3,(H,28,29,30)(H,31,32,33)/b4-3?,23-22+
InChIKeyCYPTVFMYUBJWES-RWZFSBJBSA-N
XLogP4.69
TPSA196.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 3022765) is 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is Cc1ccc(O)c(/N=N/c2ccc(C=Cc3ccc([N+](=O)[O-])cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c1.
What is the InChIKey of 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is CYPTVFMYUBJWES-RWZFSBJBSA-N. The full InChI is InChI=1S/C21H17N3O9S2/c1-13-2-9-19(25)18(10-13)23-22-16-7-5-14(20(11-16)34(28,29)30)3-4-15-6-8-17(24(26)27)12-21(15)35(31,32)33/h2-12,25H,1H3,(H,28,29,30)(H,31,32,33)/b4-3?,23-22+.
What are the key properties of 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 519.51 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 3022765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).