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

C12H12N4O3S — CID 20764494

IUPAC3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c(N)c1
InChIInChI=1S/C12H12N4O3S/c13-8-4-5-12(11(14)6-8)16-15-9-2-1-3-10(7-9)20(17,18)19/h1-7H,13-14H2,(H,17,18,19)/b16-15+
InChIKeyIJCCXHXFXRFAGR-FOCLMDBBSA-N
MW292.32 g/mol
LogP2.51
Rot. Bonds3

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

3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid (PubChem CID 20764494) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
PubChem CID20764494
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c(N)c1
InChIInChI=1S/C12H12N4O3S/c13-8-4-5-12(11(14)6-8)16-15-9-2-1-3-10(7-9)20(17,18)19/h1-7H,13-14H2,(H,17,18,19)/b16-15+
InChIKeyIJCCXHXFXRFAGR-FOCLMDBBSA-N
XLogP2.51
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.51
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

4-[[2,4-diamino-5-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 165363256
4-[[3-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]benzene-1,3-diamine dichloride
CID 170924083
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
4-[(2,4-diaminophenyl)diazenyl]-3-methylbenzenesulfonic acid
CID 20764501
CID 170843215
CID 170843215
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium
CID 139649873
3-aminobenzenesulfonic acid;azane
CID 173113808

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid (CID 20764494) is 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid is Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c(N)c1.
What is the InChIKey of 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid?
The InChIKey is IJCCXHXFXRFAGR-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-8-4-5-12(11(14)6-8)16-15-9-2-1-3-10(7-9)20(17,18)19/h1-7H,13-14H2,(H,17,18,19)/b16-15+.
What are the key properties of 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid?
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid has a molecular weight of 292.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 20764494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).