sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate

C13H12N3NaO3S — CID 23692290

IUPACsodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate
SMILESCc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H13N3O3S.Na/c1-9-8-10(14)2-7-13(9)16-15-11-3-5-12(6-4-11)20(17,18)19;/h2-8H,14H2,1H3,(H,17,18,19);/q;+1/p-1/b16-15+;
InChIKeyJGQVKYYHPKELMJ-GEEYTBSJSA-M
MW313.31 g/mol
LogP-0.10
Rot. Bonds3

About sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate

sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate (PubChem CID 23692290) has the molecular formula C13H12N3NaO3S and a molecular weight of 313.31 g/mol. Its IUPAC name is sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate
PubChem CID23692290
Molecular FormulaC13H12N3NaO3S
Molecular Weight313.31 g/mol
Exact Mass313.05
IUPAC Namesodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate
SMILESCc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C13H13N3O3S.Na/c1-9-8-10(14)2-7-13(9)16-15-11-3-5-12(6-4-11)20(17,18)19;/h2-8H,14H2,1H3,(H,17,18,19);/q;+1/p-1/b16-15+;
InChIKeyJGQVKYYHPKELMJ-GEEYTBSJSA-M
XLogP-0.10
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate (CID 23692290) is sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate is Cc1cc(N)ccc1/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate?
The InChIKey is JGQVKYYHPKELMJ-GEEYTBSJSA-M. The full InChI is InChI=1S/C13H13N3O3S.Na/c1-9-8-10(14)2-7-13(9)16-15-11-3-5-12(6-4-11)20(17,18)19;/h2-8H,14H2,1H3,(H,17,18,19);/q;+1/p-1/b16-15+;.
What are the key properties of sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate?
sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate has a molecular weight of 313.31 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 23692290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).