sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate

C12H9N2NaO6S — CID 135666390

IUPACsodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)c(/N=N/c2ccc(O)cc2O)c1.[Na+]
InChIInChI=1S/C12H10N2O6S.Na/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16;/h1-6,15-17H,(H,18,19,20);/q;+1/p-1/b14-13+;
InChIKeyMOLJFAGWUXDJJC-IERUDJENSA-M
MW332.27 g/mol
LogP-0.87
Rot. Bonds3

About sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate

sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate (PubChem CID 135666390) has the molecular formula C12H9N2NaO6S and a molecular weight of 332.27 g/mol. Its IUPAC name is sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Namesodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate
PubChem CID135666390
Molecular FormulaC12H9N2NaO6S
Molecular Weight332.27 g/mol
Exact Mass332.01
IUPAC Namesodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(O)c(/N=N/c2ccc(O)cc2O)c1.[Na+]
InChIInChI=1S/C12H10N2O6S.Na/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16;/h1-6,15-17H,(H,18,19,20);/q;+1/p-1/b14-13+;
InChIKeyMOLJFAGWUXDJJC-IERUDJENSA-M
XLogP-0.87
TPSA142.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate?
The IUPAC name of sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate (CID 135666390) is sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate.
What is the SMILES notation for sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate?
The canonical SMILES for sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate is O=S(=O)([O-])c1ccc(O)c(/N=N/c2ccc(O)cc2O)c1.[Na+].
What is the InChIKey of sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate?
The InChIKey is MOLJFAGWUXDJJC-IERUDJENSA-M. The full InChI is InChI=1S/C12H10N2O6S.Na/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16;/h1-6,15-17H,(H,18,19,20);/q;+1/p-1/b14-13+;.
What are the key properties of sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate?
sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate has a molecular weight of 332.27 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonate is sourced from PubChem (CID 135666390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).