sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C14H14N3NaO3S — CID 23673835

IUPACsodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;
InChIKeySTZCRXQWRGQSJD-GEEYTBSJSA-M
MW327.34 g/mol
LogP0.08
Rot. Bonds4

About sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 23673835) has the molecular formula C14H14N3NaO3S and a molecular weight of 327.34 g/mol. Its IUPAC name is sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID23673835
Molecular FormulaC14H14N3NaO3S
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC Namesodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;
InChIKeySTZCRXQWRGQSJD-GEEYTBSJSA-M
XLogP0.08
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 23673835) is sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is STZCRXQWRGQSJD-GEEYTBSJSA-M. The full InChI is InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;.
What are the key properties of sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 327.34 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 23673835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).