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

C18H14N4O6S — CID 3023413

IUPAC3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc(O)c(/N=N/c3ccc(O)cc3O)c2)c1
InChIInChI=1S/C18H14N4O6S/c23-13-5-6-15(18(25)10-13)21-22-16-9-12(4-7-17(16)24)20-19-11-2-1-3-14(8-11)29(26,27)28/h1-10,23-25H,(H,26,27,28)/b20-19+,22-21+
InChIKeyNBCDLQXSUBYGEE-DKHHWMATSA-N
MW414.40 g/mol
LogP4.88
Rot. Bonds5

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

3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid (PubChem CID 3023413) has the molecular formula C18H14N4O6S and a molecular weight of 414.40 g/mol. Its IUPAC name is 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid
PubChem CID3023413
Molecular FormulaC18H14N4O6S
Molecular Weight414.40 g/mol
Exact Mass414.06
IUPAC Name3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc(O)c(/N=N/c3ccc(O)cc3O)c2)c1
InChIInChI=1S/C18H14N4O6S/c23-13-5-6-15(18(25)10-13)21-22-16-9-12(4-7-17(16)24)20-19-11-2-1-3-14(8-11)29(26,27)28/h1-10,23-25H,(H,26,27,28)/b20-19+,22-21+
InChIKeyNBCDLQXSUBYGEE-DKHHWMATSA-N
XLogP4.88
TPSA164.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid (CID 3023413) is 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(/N=N/c2ccc(O)c(/N=N/c3ccc(O)cc3O)c2)c1.
What is the InChIKey of 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid?
The InChIKey is NBCDLQXSUBYGEE-DKHHWMATSA-N. The full InChI is InChI=1S/C18H14N4O6S/c23-13-5-6-15(18(25)10-13)21-22-16-9-12(4-7-17(16)24)20-19-11-2-1-3-14(8-11)29(26,27)28/h1-10,23-25H,(H,26,27,28)/b20-19+,22-21+.
What are the key properties of 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid?
3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 414.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxyphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 3023413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).