sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate

C14H13N2NaO4S — CID 101119897

IUPACsodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
SMILESCc1cc([O-])c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1C.[Na+]
InChIInChI=1S/C14H14N2O4S.Na/c1-9-7-13(14(17)8-10(9)2)16-15-11-3-5-12(6-4-11)21(18,19)20;/h3-8,17H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;
InChIKeyIWNKJYSWPRYMLW-GEEYTBSJSA-M
MW328.33 g/mol
LogP0.04
Rot. Bonds3

About sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate

sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate (PubChem CID 101119897) has the molecular formula C14H13N2NaO4S and a molecular weight of 328.33 g/mol. Its IUPAC name is sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate.

Molecular Properties

Compound Namesodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
PubChem CID101119897
Molecular FormulaC14H13N2NaO4S
Molecular Weight328.33 g/mol
Exact Mass328.05
IUPAC Namesodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
SMILESCc1cc([O-])c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1C.[Na+]
InChIInChI=1S/C14H14N2O4S.Na/c1-9-7-13(14(17)8-10(9)2)16-15-11-3-5-12(6-4-11)21(18,19)20;/h3-8,17H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;
InChIKeyIWNKJYSWPRYMLW-GEEYTBSJSA-M
XLogP0.04
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.04
H-Bond Donors ≤ 51
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-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
CID 170845739
CID 170845739
CID 170841645
CID 170841645
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
CID 170841045
CID 170841045
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 92953866
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
CID 136880485
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884

Frequently Asked Questions

What is the IUPAC name of sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate?
The IUPAC name of sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate (CID 101119897) is sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate.
What is the SMILES notation for sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate?
The canonical SMILES for sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate is Cc1cc([O-])c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1C.[Na+].
What is the InChIKey of sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate?
The InChIKey is IWNKJYSWPRYMLW-GEEYTBSJSA-M. The full InChI is InChI=1S/C14H14N2O4S.Na/c1-9-7-13(14(17)8-10(9)2)16-15-11-3-5-12(6-4-11)21(18,19)20;/h3-8,17H,1-2H3,(H,18,19,20);/q;+1/p-1/b16-15+;.
What are the key properties of sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate?
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate has a molecular weight of 328.33 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate is sourced from PubChem (CID 101119897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).