Basic information
- CAS
83006-48-8- Standard SMILES
CCN(c1ccccc1)S(=O)(=O)c1cc(N=NC2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)ccc1C- InChIKey
BGPWYLNVCADBHC-UHFFFAOYSA-N- Molecular formula
- C25H25N5O6S2
- Average molar mass
- 555.6 g/mol
- Monoisotopic mass
- 555.12462588
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-(4-((3-((ethylphenylamino)sulfonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-
- IUPAC
- 4-[4-[[3-[ethyl(phenyl)sulfamoyl]-4-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- English name
- 4-[4-[[3-[(ethylanilino)sulphonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- Molecular formula
- C25H25N5O6S2
- Molecular weight
- 555.63
Names & synonyms
Benzenesulfonic acid, 4-(4-((3-((ethylphenylamino)sulfonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4-[[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-RefChem:564461EINECS 280-098-183006-48-84-(4-((3-((Ethylanilino)sulphonyl)-4-methylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidBGPWYLNVCADBHC-UHFFFAOYSA-N4-[4-[[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yBenzenesulfonic acid4-[4-[[3-[(ethylanilino)sulphonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid4-[[4-[[3-[(Ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol]-1-yl]benzenesulfonic acidBenzenesulfonic acid, 4-[4-[[3-[(ethylphenylamino) sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl -5-oxo-1H-pyrazol-1-yl]-Benzenesulfonic acid,4-[4-[2-[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,120
Physicochemical properties
- Density
- 1.43 · 1.430±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-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Other Safety InformationIMAP assessments - Benzenesulfonic acid, 4-[4-[[3-[(ethylphenylamino)sulfonyl]-4-methylphenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: Human health tier I assessment
Chemistry & industry
Suppliers1 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
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Compound notes
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