5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid

C15H16N2O3S — CID 59944397

IUPAC5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
SMILESCCc1ccc(/N=N/c2ccc(C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H16N2O3S/c1-3-12-5-8-13(9-6-12)16-17-14-7-4-11(2)15(10-14)21(18,19)20/h4-10H,3H2,1-2H3,(H,18,19,20)/b17-16+
InChIKeyZMFVTMYMVRUJGE-WUKNDPDISA-N
MW304.37 g/mol
LogP4.22
Rot. Bonds4

About 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid

5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid (PubChem CID 59944397) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
PubChem CID59944397
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
SMILESCCc1ccc(/N=N/c2ccc(C)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C15H16N2O3S/c1-3-12-5-8-13(9-6-12)16-17-14-7-4-11(2)15(10-14)21(18,19)20/h4-10H,3H2,1-2H3,(H,18,19,20)/b17-16+
InChIKeyZMFVTMYMVRUJGE-WUKNDPDISA-N
XLogP4.22
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159905
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2-[[4-[(4-hydroxy-3-methylphenyl)diazenyl]phenyl]methylamino]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 143586589
4-[(6-ethyl-2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid
CID 136794691
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
2-[(2-chloroacetyl)amino]-5-[[4-[(2-chloroacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 71403677
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
aluminum tris(5-hydroxy-2-methylbenzenesulfonic acid)
CID 119057750

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid?
The IUPAC name of 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid (CID 59944397) is 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid is CCc1ccc(/N=N/c2ccc(C)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid?
The InChIKey is ZMFVTMYMVRUJGE-WUKNDPDISA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-12-5-8-13(9-6-12)16-17-14-7-4-11(2)15(10-14)21(18,19)20/h4-10H,3H2,1-2H3,(H,18,19,20)/b17-16+.
What are the key properties of 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid?
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid has a molecular weight of 304.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 59944397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).