4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid

C12H9FN2O4S — CID 136728610

IUPAC4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2cc(F)ccc2O)cc1
InChIInChI=1S/C12H9FN2O4S/c13-8-1-6-12(16)11(7-8)15-14-9-2-4-10(5-3-9)20(17,18)19/h1-7,16H,(H,17,18,19)/b15-14+
InChIKeyDAENCNVPQNOQSB-CCEZHUSRSA-N
MW296.28 g/mol
LogP3.19
Rot. Bonds3

About 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid

4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid (PubChem CID 136728610) has the molecular formula C12H9FN2O4S and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
PubChem CID136728610
Molecular FormulaC12H9FN2O4S
Molecular Weight296.28 g/mol
Exact Mass296.03
IUPAC Name4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(/N=N/c2cc(F)ccc2O)cc1
InChIInChI=1S/C12H9FN2O4S/c13-8-1-6-12(16)11(7-8)15-14-9-2-4-10(5-3-9)20(17,18)19/h1-7,16H,(H,17,18,19)/b15-14+
InChIKeyDAENCNVPQNOQSB-CCEZHUSRSA-N
XLogP3.19
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4-ethenylsulfonylphenyl)diazenyl]-4-fluorophenol
CID 136954019
CID 170845739
CID 170845739
4-[[2,4-dihydroxy-5-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136679511
4-[[2-hydroxy-5-[10,15,20-tris[4-hydroxy-3-[(4-sulfophenyl)diazenyl]phenyl]-5,10,15,20-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]diazenyl]benzenesulfonic acid
CID 25199406
4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
CID 170841045
CID 170841045
CID 137190326
CID 137190326
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
CID 136880485
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid?
The IUPAC name of 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid (CID 136728610) is 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(/N=N/c2cc(F)ccc2O)cc1.
What is the InChIKey of 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid?
The InChIKey is DAENCNVPQNOQSB-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H9FN2O4S/c13-8-1-6-12(16)11(7-8)15-14-9-2-4-10(5-3-9)20(17,18)19/h1-7,16H,(H,17,18,19)/b15-14+.
What are the key properties of 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid?
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid has a molecular weight of 296.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136728610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).