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

C18H14N3NaO3S — CID 23668839

IUPACsodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1.[Na+]
InChIInChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;
InChIKeyMLVYOYVMOZFHIU-ANVLNOONSA-M
MW375.39 g/mol
LogP1.75
Rot. Bonds5

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

sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate (PubChem CID 23668839) has the molecular formula C18H14N3NaO3S and a molecular weight of 375.39 g/mol. Its IUPAC name is sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate
PubChem CID23668839
Molecular FormulaC18H14N3NaO3S
Molecular Weight375.39 g/mol
Exact Mass375.07
IUPAC Namesodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1.[Na+]
InChIInChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;
InChIKeyMLVYOYVMOZFHIU-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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Related Compounds

C.I. Acid Orange 52
CID 23673835
Diphenylamine-4-sulfonic acid
CID 66866
Sodium diphenylamine-4-sulfonate
CID 517002
Metanil yellow
CID 3935589
N-Phenylsufanilic acid barium
CID 80342
N,N-Diphenylbenzenesulfonamide
CID 597830
4-[(E)-[4-(methylamino)phenyl]azo]benzenesulfonamide
CID 44246261
N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 5058764
4-(Phenylamino)-3'-sulfoazobenzene
CID 11490
Benzenesulfonic acid, 4,4'-iminobis-
CID 19024203
Sodium 4'-aminoazobenzene-4-sulphonate
CID 23691997
N-(4-{[(4-anilinophenyl)amino]sulfonyl}phenyl)acetamide
CID 2869290

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate (CID 23668839) is sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate?
The InChIKey is MLVYOYVMOZFHIU-ANVLNOONSA-M. The full InChI is InChI=1S/C18H15N3O3S.Na/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14;/h1-13,19H,(H,22,23,24);/q;+1/p-1/b21-20+;.
What are the key properties of sodium 4-[(4-anilinophenyl)diazenyl]benzenesulfonate?
sodium 4-[(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 4-[(4-anilinophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 23668839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).