sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate

C12H7Cl2N2NaO3S — CID 23702673

IUPACsodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(Cl)cc2Cl)cc1.[Na+]
InChIInChI=1S/C12H8Cl2N2O3S.Na/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1/b16-15+;
InChIKeyWYJCSLHSKLHTQE-GEEYTBSJSA-M
MW353.16 g/mol
LogP1.32
Rot. Bonds3

About sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate

sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate (PubChem CID 23702673) has the molecular formula C12H7Cl2N2NaO3S and a molecular weight of 353.16 g/mol. Its IUPAC name is sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate
PubChem CID23702673
Molecular FormulaC12H7Cl2N2NaO3S
Molecular Weight353.16 g/mol
Exact Mass351.95
IUPAC Namesodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(Cl)cc2Cl)cc1.[Na+]
InChIInChI=1S/C12H8Cl2N2O3S.Na/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1/b16-15+;
InChIKeyWYJCSLHSKLHTQE-GEEYTBSJSA-M
XLogP1.32
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
4-[(2,4-dichlorophenyl)diazenyl]aniline
CID 23338727
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
sodium 4-(2,5-dichlorobenzoyl)benzenesulfonate
CID 58782438
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
disodium;4-chloro-3-(sulfonatodiazenyl)benzenesulfonate
CID 102504033
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate?
The IUPAC name of sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate (CID 23702673) is sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(Cl)cc2Cl)cc1.[Na+].
What is the InChIKey of sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate?
The InChIKey is WYJCSLHSKLHTQE-GEEYTBSJSA-M. The full InChI is InChI=1S/C12H8Cl2N2O3S.Na/c13-8-1-6-12(11(14)7-8)16-15-9-2-4-10(5-3-9)20(17,18)19;/h1-7H,(H,17,18,19);/q;+1/p-1/b16-15+;.
What are the key properties of sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate?
sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate has a molecular weight of 353.16 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 23702673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).