sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid

C12H10N2NaO5S+ — CID 135436535

IUPACsodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1.[Na+]
InChIInChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/b14-13+;
InChIKeyCOEZWFYORILMOM-IERUDJENSA-N
MW317.28 g/mol
LogP-0.24
Rot. Bonds3

About sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid

sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid (PubChem CID 135436535) has the molecular formula C12H10N2NaO5S+ and a molecular weight of 317.28 g/mol. Its IUPAC name is sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid
PubChem CID135436535
Molecular FormulaC12H10N2NaO5S+
Molecular Weight317.28 g/mol
Exact Mass317.02
IUPAC Namesodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1.[Na+]
InChIInChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/b14-13+;
InChIKeyCOEZWFYORILMOM-IERUDJENSA-N
XLogP-0.24
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid (CID 135436535) is sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1.[Na+].
What is the InChIKey of sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is COEZWFYORILMOM-IERUDJENSA-N. The full InChI is InChI=1S/C12H10N2O5S.Na/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19;/h1-7,15-16H,(H,17,18,19);/q;+1/b14-13+;.
What are the key properties of sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid?
sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 317.28 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 135436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).