Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methyl-
Basic information
- CAS
118-07-0- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2C)C(=O)C1- InChIKey
AJPUJTAMBSRTEG-UHFFFAOYSA-N- Molecular formula
- C11H12N2O4S
- Average molar mass
- 268.29 g/mol
- Monoisotopic mass
- 268.05177804
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methyl-
- IUPAC
- 3-methyl-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
- English name
- 6-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)toluene-3-sulphonic acid
- Molecular formula
- C11H12N2O4S
- Molecular weight
- 268.29
Names & synonyms
Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methyl-DTXSID4059467RefChem:564452DTXCID4033427118-07-03-methyl-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid3-methyl-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acidBenzenesulfonic acid,4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methyl-3-Methyl-4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidAJPUJTAMBSRTEG-UHFFFAOYSA-NEINECS 204-232-56-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)toluene-3-sulphonic acid
Show more names
BAS 00127991MLS000714417SMR000274396A2192/00921841-(2'-Methyl-4'-sulphophenyl)-3-methyl-5-pyrazolone1-(2''-METHYL-4''-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE3-Methyl-1-(2-methyl-4-sulfophenyl)-2-pyrazolin-5-one1-(2-Methyl-4-sulfophenyl)-3-methyl-1H-pyrazol-5(4H)-one
Q6QEW9473JCHEMBL1547454HMS2693C23ALBB-020664STK3964124-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methylbenzenesulfonic acidAKOS000730788NCGC00245025-01
Database identifiers
- CAS
118-07-0- PubChem CID
- 67038
- DTXSID
DTXSID4059467- ChEMBL
CHEMBL1547454- UNII
- Q6QEW9473J
- EC Number
- 204-232-5
- Nikkaji
- J40.183H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 95.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 480
Physicochemical properties
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methyl- (118-07-0)
- 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-3-methyl-5-oxo-1H-pyrazol-1-yl)-3-methyl-: ACTIVE
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…