sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate

C18H14N3NaO3S — CID 3935589

IUPACsodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.[Na+]
InChIInChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;
InChIKeyNYGZLYXAPMMJTE-ANVLNOONSA-M
MW375.39 g/mol
LogP1.75
Rot. Bonds5

About sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate

sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate (PubChem CID 3935589) has the molecular formula C18H14N3NaO3S and a molecular weight of 375.39 g/mol. Its IUPAC name is sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate
PubChem CID3935589
Molecular FormulaC18H14N3NaO3S
Molecular Weight375.39 g/mol
Exact Mass375.07
IUPAC Namesodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.[Na+]
InChIInChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;
InChIKeyNYGZLYXAPMMJTE-ANVLNOONSA-M
XLogP1.75
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
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 3-[(4-anilinophenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate (CID 3935589) is sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)cc2)c1.[Na+].
What is the InChIKey of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate?
The InChIKey is NYGZLYXAPMMJTE-ANVLNOONSA-M. The full InChI is InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-8-4-7-17(13-18)21-20-16-11-9-15(10-12-16)19-14-5-2-1-3-6-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;.
What are the key properties of sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate?
sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate has a molecular weight of 375.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-anilinophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 3935589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).