4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid

C13H14N4O3S — CID 20764501

IUPAC4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(N)cc1N
InChIInChI=1S/C13H14N4O3S/c1-8-6-10(21(18,19)20)3-5-12(8)16-17-13-4-2-9(14)7-11(13)15/h2-7H,14-15H2,1H3,(H,18,19,20)/b17-16+
InChIKeyPZALHOIDAJLEPZ-WUKNDPDISA-N
MW306.35 g/mol
LogP2.82
Rot. Bonds3

About 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid

4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid (PubChem CID 20764501) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
PubChem CID20764501
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(N)cc1N
InChIInChI=1S/C13H14N4O3S/c1-8-6-10(21(18,19)20)3-5-12(8)16-17-13-4-2-9(14)7-11(13)15/h2-7H,14-15H2,1H3,(H,18,19,20)/b17-16+
InChIKeyPZALHOIDAJLEPZ-WUKNDPDISA-N
XLogP2.82
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
CID 170843215
CID 170843215
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
4-[[2,4-diamino-5-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 165363256
2-amino-5-[(4-amino-2-methylphenyl)diazenyl]benzene-1,4-disulfonic acid
CID 154220394
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
4-[(4-amino-2-methylphenyl)diazenyl]-3-methylaniline
CID 21443876
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596
4-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonamide
CID 175543778
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
CID 144788097
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid (CID 20764501) is 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(N)cc1N.
What is the InChIKey of 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid?
The InChIKey is PZALHOIDAJLEPZ-WUKNDPDISA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-6-10(21(18,19)20)3-5-12(8)16-17-13-4-2-9(14)7-11(13)15/h2-7H,14-15H2,1H3,(H,18,19,20)/b17-16+.
What are the key properties of 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid?
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid has a molecular weight of 306.35 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 20764501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).