Basic information
- CAS
83784-13-8- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1cc([N+](=O)[O-])cc(Cl)c1O- InChIKey
XFQOAYVRNONXOR-UHFFFAOYSA-N- Molecular formula
- C16H12ClN5O7S
- Average molar mass
- 453.8 g/mol
- Monoisotopic mass
- 453.0145966
Names & identifiers
- Preferred name
- 4-(4-(2-(3-Chloro-2-hydroxy-5-nitrophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
- IUPAC
- 4-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- English name
- 4-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- Molecular formula
- C16H12ClN5O7S
- Molecular weight
- 453.82
Names & synonyms
83784-13-84-[4-[2-(3-Chloro-2-hydroxy-5-nitrophenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acid4-(4-(2-(3-Chloro-2-hydroxy-5-nitrophenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acidRefChem:287794EINECS 280-844-64-(4-((3-Chloro-2-hydroxy-5-nitrophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidBenzenesulfonic acid, 4-(4-((3-chloro-2-hydroxy-5-nitrophenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-XFQOAYVRNONXOR-UHFFFAOYSA-NDTXSID501106723NS000909034-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid4-[[4-[(3-Chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-1-yl]benzenesulfonic acid
Show more names
Benzenesulfonic acid, 4-[4-[(3-chloro-2-hydroxy- 5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H -pyrazol-1-yl]-
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 847
Physicochemical properties
- Density
- 1.777 · 1.777±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.547 · -0.547±0.50(predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzenesulfonic acid, 4-[4-[(3-chloro-2-hydroxy-5-nitrophenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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