Acid Yellow 72
Basic information
- CAS
52584-47-1- Standard SMILES
CCCCCCCCCCCCc1ccc(N=NC2C(=O)N(c3cc(Cl)c(S(=O)(=O)O)cc3Cl)N=C2C)cc1- InChIKey
SIWFBKUKQZOOAO-UHFFFAOYSA-N- Molecular formula
- C28H36Cl2N4O4S
- Average molar mass
- 595.6 g/mol
- Monoisotopic mass
- 594.1834322
Overview
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Names & identifiers
- Preferred name
- Acid Yellow 72
- IUPAC
- 2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- English name
- 2,5-dichloro-4-[4-[(4-dodecylphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- Molecular formula
- C28H36Cl2N4O4S
- Molecular weight
- 595.58
Names & synonyms
Acid Yellow 7272330-33-752584-47-1EINECS 276-589-5SCHEMBL29350183SIWFBKUKQZOOAO-UHFFFAOYSA-NDTXSID8011079322,5-Dichloro-4-(4-((4-dodecylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidNS000907032,5-Dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acid2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid2,5-dichloro-4-[4-[(4-dodecylphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
Show more names
2,5-Dichloro-4-[[4-[(4-dodecylphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-1-yl]benzenesulfonic acid2,5-Dichloro-4-(4-((4-dodecylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H -pyrazol-1-yl)benzenesulphonic acid
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 934
Physicochemical properties
- Density
- 1.313 · 1.313±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.412 · -1.412±0.50(predicted)
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Compound notes
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