Basic information
- CAS
17828-77-2- Standard SMILES
COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C- InChIKey
STMNKFHLAVUWNY-UHFFFAOYSA-N- Molecular formula
- C19H20N4O11S3
- Average molar mass
- 576.6 g/mol
- Monoisotopic mass
- 576.02907099
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-
- IUPAC
- 4-[4-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- English name
- 4-[4-[2-Methoxy-5-(2-sulfooxyethylsulfonyl)phenylazo]-3-methyl-5-oxo-2-pyrazolin-1-yl]benzenesulfonic acid
- Molecular formula
- C19H20N4O11S3
- Molecular weight
- 576.58
Names & synonyms
DTXSID00886205Benzenesulfonic acid, 4-(4,5-dihydro-4-(2-(2-methoxy-5-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-RefChem:564496DTXCID40102554456892-20-7Benzenesulfonic acid, 4-(4,5-dihydro-4-((2-methoxy-5-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4,5-dihydro-4-[[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-{4-[(e)-(2-methoxy-5-{[2-(sulfooxy)ethyl]sulfonyl}phenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl}benzenesulfonic acidDTXSID70275900STMNKFHLAVUWNY-UHFFFAOYSA-NDB-295061
Show more names
4-[4-[2-Methoxy-5-(2-sulfooxyethylsulfonyl)phenylazo]-3-methyl-5-oxo-2-pyrazolin-1-yl]benzenesulfonic acid
17828-77-24-[4-({2-Methoxy-5-[2-(sulfooxy)ethanesulfonyl]phenyl}diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid4-[4-[2-Methoxy-5-(2-sulfooxyethylsulfonyl)phenylazo]-3-methyl-5-oxo-2-pyrazolin-1-yl ]benzenesulfonic acid4-{4-[(E)-{2-Methoxy-5-[2-(sulfooxy)ethanesulfonyl]phenyl}diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonic acid
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 244 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Density
- 1.68 · 1.68±0.1 g/cm3(Predicted)
- pka
- -3.84 · -3.84±0.18(Predicted)
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-[4,5-dihydro-4-[[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]- (56892-20-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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