Basic information
- CAS
40537-81-3- Standard SMILES
CCN(c1ccccc1)S(=O)(=O)c1cc(N=NC2C(=O)N(c3cc(Cl)c(S(=O)(=O)O)cc3Cl)N=C2C)ccc1C- InChIKey
WSQCBGZSSIUKQP-UHFFFAOYSA-N- Molecular formula
- C25H23Cl2N5O6S2
- Average molar mass
- 624.5 g/mol
- Monoisotopic mass
- 623.0466812
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 2,5-dichloro-4-(4-((3-((ethylphenylamino)sulfonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
- IUPAC
- 2,5-dichloro-4-[4-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- English name
- 2,5-dichloro-4-[4-[[3-[(ethylphenylamino)sulphonyl]-p-tolyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- Molecular formula
- C25H23Cl2N5O6S2
- Molecular weight
- 624.52
Names & synonyms
Benzenesulfonic acid, 2,5-dichloro-4-(4-((3-((ethylphenylamino)sulfonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 2,5-dichloro-4-[4-[[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-RefChem:56409340537-81-3EINECS 254-963-92,5-Dichloro-4-(4-((3-((ethylphenylamino)sulphonyl)-p-tolyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidDTXSID40865998WSQCBGZSSIUKQP-UHFFFAOYSA-NNS000580732,5-Dichloro-4-[4-({3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl}diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid2,5-dichloro-4-[4-[[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1Benzenesulfonic acid2,5-dichloro-4-[4-[[3-[(ethylphenylamino)sulphonyl]-p-tolyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
Show more names
2,5-Dichloro-4-[[4-[3-(ethylphenylaminosulfonyl)-4-methylphenylazo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-1-yl]benzenesulfonic acid
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,200
Physicochemical properties
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- -1.41 · -1.41±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, 2,5-dichloro-4-[4-[[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Other Safety InformationIMAP assessments - Benzenesulfonic acid, 2,5-dichloro-4-[4-[[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: Human health tier I assessment
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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