Basic information
- CAS
63181-82-8- Standard SMILES
CCCCCCCCCCCCCCCc1cc(OC(CC)C(=O)NC2=NN(c3c(C)cc(C)cc3Cl)C(=O)C2)ccc1S(=O)(=O)O- InChIKey
NTLDJLGEIMFHKZ-UHFFFAOYSA-N- Molecular formula
- C36H52ClN3O6S
- Average molar mass
- 690.3 g/mol
- Monoisotopic mass
- 689.3265353
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-[1-[[[1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1H-pyrazol-3-yl]amino]carbonyl]propoxy]-2-pentadecyl-
- IUPAC
- 4-[1-[[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]oxy-2-pentadecylbenzenesulfonic acid
- English name
- 4-[1-[[[[1-(2-Chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1H-pyrazol]-3-yl]amino]carbonyl]propoxy]-2-pentadecylbenzenesulfonic acid
- Molecular formula
- C36H52ClN3O6S
- Molecular weight
- 690.33
Names & synonyms
benzenesulfonic acid, 4-[1-[[[1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1h-pyrazol-3-yl]amino]carbonyl]propoxy]-2-pentadecyl-DTXSID50886558Benzenesulfonic acid, 4-(1-(((1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1H-pyrazol-3-yl)amino)carbonyl)propoxy)-2-pentadecyl-RefChem:564489DTXCID90102588263181-82-84-((1-((1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl)amino)-1-oxobutan-2-yl)oxy)-2-pentadecylbenzenesulfonic acidNTLDJLGEIMFHKZ-UHFFFAOYSA-N4-[(1-{[1-(2-Chloro-4,6-dimethylphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]amino}-1-oxobutan-2-yl)oxy]-2-pentadecylbenzene-1-sulfonic acid4-[1-[[[[1-(2-Chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1H-pyrazol]-3-yl]amino]carbonyl]propoxy]-2-pentadecylbenzenesulfonic acid
Database identifiers
- CAS
63181-82-8- PubChem CID
- 112628
- DTXSID
DTXSID50886558
Properties
Computed structural properties
- XLogP
- 11.1
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 21
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- EPA Substance Registry System
- 4 · Benzenesulfonic acid, 4-[1-[[[1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1H-pyrazol-3-yl]amino]carbonyl]propoxy]-2-pentadecyl- (63181-82-8)
- 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-[1-[[[1-(2-chloro-4,6-dimethylphenyl)-4,5-dihydro-5-oxo-1H-pyrazol-3-yl]amino]carbonyl]propoxy]-2-pentadecyl-: INACTIVE
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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