4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid

C15H16N2O6S2 — CID 20741785

IUPAC4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCCc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C15H16N2O6S2/c1-3-11-4-6-13(10(2)8-11)16-17-14-7-5-12(24(18,19)20)9-15(14)25(21,22)23/h4-9H,3H2,1-2H3,(H,18,19,20)(H,21,22,23)/b17-16+
InChIKeyPFKHVUVZFIPINB-WUKNDPDISA-N
MW384.44 g/mol
LogP3.47
Rot. Bonds5

About 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid

4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid (PubChem CID 20741785) has the molecular formula C15H16N2O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
PubChem CID20741785
Molecular FormulaC15H16N2O6S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
SMILESCCc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1
InChIInChI=1S/C15H16N2O6S2/c1-3-11-4-6-13(10(2)8-11)16-17-14-7-5-12(24(18,19)20)9-15(14)25(21,22)23/h4-9H,3H2,1-2H3,(H,18,19,20)(H,21,22,23)/b17-16+
InChIKeyPFKHVUVZFIPINB-WUKNDPDISA-N
XLogP3.47
TPSA133.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

3-[[3-amino-5-(methylamino)-2-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid;4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 91075654
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
8-[[4-[(6-ethyl-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[[4-(hydroxymethyl)-2-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 160974407
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
sodium 4-[(4-amino-2-methylphenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 54609884
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
5-amino-2-[(4-amino-2-methylphenyl)diazenyl]benzenesulfonic acid;aniline;ethane
CID 144788097
2-[[4-[[4-[[4-[[[4,6-bis[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 88866349
5-[(4-amino-2-methylphenyl)diazenyl]-8-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 54234900
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
2-[[4-[[3-methyl-4-[(4-phenyldiazenyl-2-sulfophenyl)diazenyl]phenyl]methyl]-6-[[3-methyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-1,3,5-triazin-2-yl]amino]acetic acid
CID 158552960

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid (CID 20741785) is 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid is CCc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(C)c1.
What is the InChIKey of 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is PFKHVUVZFIPINB-WUKNDPDISA-N. The full InChI is InChI=1S/C15H16N2O6S2/c1-3-11-4-6-13(10(2)8-11)16-17-14-7-5-12(24(18,19)20)9-15(14)25(21,22)23/h4-9H,3H2,1-2H3,(H,18,19,20)(H,21,22,23)/b17-16+.
What are the key properties of 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid?
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 384.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 20741785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).