4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate

C12H9N2O5S- — CID 3343252

IUPAC4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1
InChIInChI=1S/C12H10N2O5S/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)/p-1/b14-13+
InChIKeyMHKGJUOEEHNBLE-BUHFOSPRSA-M
MW293.28 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate

4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate (PubChem CID 3343252) has the molecular formula C12H9N2O5S- and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Name4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
PubChem CID3343252
Molecular FormulaC12H9N2O5S-
Molecular Weight293.28 g/mol
Exact Mass293.02
IUPAC Name4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1
InChIInChI=1S/C12H10N2O5S/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)/p-1/b14-13+
InChIKeyMHKGJUOEEHNBLE-BUHFOSPRSA-M
XLogP2.42
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
sodium 4-[[5-[(2,4-dimethylphenyl)diazenyl]-2,4-dihydroxyphenyl]diazenyl]benzenesulfonate
CID 135570494
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995
chromium;bis(3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonic acid);hydron
CID 163360142
CID 170845739
CID 170845739
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
sodium 4-[(2,4-dichlorophenyl)diazenyl]benzenesulfonate
CID 23702673
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 135488966
4-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenol
CID 135852852
sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135482636

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate?
The IUPAC name of 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate (CID 3343252) is 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate?
The canonical SMILES for 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(O)cc2O)cc1.
What is the InChIKey of 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate?
The InChIKey is MHKGJUOEEHNBLE-BUHFOSPRSA-M. The full InChI is InChI=1S/C12H10N2O5S/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)/p-1/b14-13+.
What are the key properties of 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate?
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate has a molecular weight of 293.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 3343252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).