sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate

C12H9N2NaO5S — CID 2728027

IUPACsodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
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/p-1/b14-13+;
InChIKeyCOEZWFYORILMOM-IERUDJENSA-M
MW316.27 g/mol
LogP-0.58
Rot. Bonds3

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

sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate (PubChem CID 2728027) has the molecular formula C12H9N2NaO5S and a molecular weight of 316.27 g/mol. Its IUPAC name is sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
PubChem CID2728027
Molecular FormulaC12H9N2NaO5S
Molecular Weight316.27 g/mol
Exact Mass316.01
IUPAC Namesodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
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/p-1/b14-13+;
InChIKeyCOEZWFYORILMOM-IERUDJENSA-M
XLogP-0.58
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-0.58
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': '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]benzenesulfonate?
The IUPAC name of sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate (CID 2728027) is sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1.[Na+].
What is the InChIKey of sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate?
The InChIKey is COEZWFYORILMOM-IERUDJENSA-M. 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/p-1/b14-13+;.
What are the key properties of sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate?
sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate has a molecular weight of 316.27 g/mol, XLogP of -0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 2728027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).