1,5-Naphthalenedisulfonic acid, 2-[2-[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl]-
Basic information
- CAS
5557-16-4- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O- InChIKey
HSLDAOIDTZYRAD-UHFFFAOYSA-N- Molecular formula
- C22H20N4O13S4
- Average molar mass
- 676.7 g/mol
- Monoisotopic mass
- 675.9909714
Names & identifiers
- Preferred name
- 1,5-Naphthalenedisulfonic acid, 2-[2-[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl]-
- IUPAC
- 2-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonic acid
- English name
- 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]naphthalene-1,5-disulphonic acid
- Molecular formula
- C22H20N4O13S4
- Molecular weight
- 676.67
Names & synonyms
DTXSID108841711,5-Naphthalenedisulfonic acid, 2-(2-(4,5-dihydro-3-methyl-5-oxo-1-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)-1H-pyrazol-4-yl)diazenyl)-1,5-Naphthalenedisulfonic acid, 2-[2-[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl]-RefChem:417376DTXCID8010236335557-16-41,5-Naphthalenedisulfonic acid, 2-((4,5-dihydro-3-methyl-5-oxo-1-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)-1H-pyrazol-4-yl)azo)-1,5-Naphthalenedisulfonic acid, 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]azo]-EINECS 226-919-9HSLDAOIDTZYRAD-UHFFFAOYSA-N2-((4,5-Dihydro-3-methyl-5-oxo-1-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)-1H-pyrazol-4-yl)azo)-1,5-naphthalenedisulfonic acidNS00043789
Show more names
2-[[4,5-Dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]azo]-1,5-naphthalenedisulfonic acid2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]-1H-pyrazol-4-yl]azo]naphthalene-1,5-disulphonic acid
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 297 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,550
Physicochemical properties
- Density
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- pka
- -3.83 · -3.83±0.18(Predicted)
- EPA Substance Registry System
- 1 · 1,5-Naphthalenedisulfonic acid, 2-[[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]azo]- (5557-16-4)
- 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 Information1,5-Naphthalenedisulfonic acid, 2-[2-[4,5-dihydro-3-methyl-5-oxo-1-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-1H-pyrazol-4-yl]diazenyl]-: INACTIVE
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Related reactions
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Compound notes
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