4-[4-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
Basic information
- CAS
25311-20-0- Standard SMILES
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(OC)cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C- InChIKey
DXCCMFSEQJYYIA-UHFFFAOYSA-N- Molecular formula
- C20H22N4O12S3
- Average molar mass
- 606.6 g/mol
- Monoisotopic mass
- 606.03963567
Names & identifiers
- Preferred name
- 4-[4-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- IUPAC
- 4-[4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Names & synonyms
DTXSID30866914Benzenesulfonic acid, 4-(4-((2,5-dimethoxy-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4-[[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-(4-((2,5-Dimethoxy-4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid4-[4-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acidBenzenesulfonic acid, 4-(4-(2-(2,5-dimethoxy-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4-[2-[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-RefChem:513517DTXCID70815143246-813-625311-20-0EINECS 246-813-6
Show more names
DXCCMFSEQJYYIA-UHFFFAOYSA-NNS000496154-[4-({2,5-Dimethoxy-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid4-[4-[2-[2,5-Dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acid
Database identifiers
- CAS
25311-20-0- PubChem CID
- 30105
- DTXSID
DTXSID30866914- EC Number
- 246-813-6
- Nikkaji
- J236.131K
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 253 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 11
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,260
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: Benzenesulfonic acid, 4-[4-[[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Other Safety InformationIMAP assessments - Benzenesulfonic acid, 4-[4-[[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-[4-[2-[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: INACTIVE
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…