Basic information
- CAS
6598-62-5- Standard SMILES
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3cc(S(=O)(=O)[O-])c(-c4cc(C)c(N=Nc5cc(S(=O)(=O)[O-])c6ccccc6c5O)cc4S(=O)(=O)[O-])cc3C)cc2)cc1.[Na+].[Na+].[Na+]- InChIKey
VIIUOXGZDWUVCX-UHFFFAOYSA-K- Molecular formula
- C37H27N4Na3O13S4
- Average molar mass
- 932.9 g/mol
- Monoisotopic mass
- 932.01505447
Names & identifiers
- Preferred name
- (1,1'-Biphenyl)-2,2'-disulfonic acid, 4-(2-(1-hydroxy-4-sulfo-2-naphthalenyl)diazenyl)-5,5'-dimethyl-4'-(2-(4-(((4-methylphenyl)sulfonyl)oxy)phenyl)diazenyl)-, sodium salt (1:3)
- IUPAC
- trisodium;4-hydroxy-3-[[2-methyl-4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-sulfonatophenyl]-5-sulfonatophenyl]diazenyl]naphthalene-1-sulfonate
- English name
- trisodium 4-[(1-hydroxy-4-sulphonato-2-naphthyl)azo]-5,5'-dimethyl-4'-[[4-[[(4-methylphenyl)sulphonyl]oxy]phenyl]azo][1,1'-biphenyl]-2,2'-disulphonate
- Molecular formula
- C37H27N4Na3O13S4
- Molecular weight
- 932.85859
Names & synonyms
6598-62-5EINECS 229-538-6[1,1'-Biphenyl]-2,2'-disulfonic acid, 4-[(1-hydroxy-4-sulfo-2-naphthalenyl)azo]-5,5'-dimethyl-4'-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo]-, trisodium salt(1,1'-Biphenyl)-2,2'-disulfonic acid, 4-((1-hydroxy-4-sulfo-2-naphthalenyl)azo)-5,5'-dimethyl-4'-((4-(((4-methylphenyl)sulfonyl)oxy)phenyl)azo)-, trisodium salt(1,1'-Biphenyl)-2,2'-disulfonic acid, 4-(2-(1-hydroxy-4-sulfo-2-naphthalenyl)diazenyl)-5,5'-dimethyl-4'-(2-(4-(((4-methylphenyl)sulfonyl)oxy)phenyl)diazenyl)-, sodium salt (1:3)[1,1'-Biphenyl]-2,2'-disulfonic acid, 4-[2-(1-hydroxy-4-sulfo-2-naphthalenyl)diazenyl]-5,5'-dimethyl-4'-[2-[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]diazenyl]-, sodium salt (1:3)RefChem:391040Trisodium;4-hydroxy-3-[[2-methyl-4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-2-sulfonatophenyl]-5-sulfonatophenyl]diazenyl]naphthalene-1-sulfonateDTXSID5064415SCHEMBL29438052YKOVSHFXXNLZQW-WEPZXWFSSA-K
Properties
Computed structural properties
- Topological polar surface area
- 318 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 8
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,870
Physicochemical properties
- EPA Substance Registry System
- 1 · [1,1'-Biphenyl]-2,2'-disulfonic acid, 4-[(1-hydroxy-4-sulfo-2-naphthalenyl)azo]-5,5'-dimethyl-4'-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo]-, trisodium salt (6598-62-5)
- 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 Information[1,1'-Biphenyl]-2,2'-disulfonic acid, 4-[2-(1-hydroxy-4-sulfo-2-naphthalenyl)diazenyl]-5,5'-dimethyl-4'-[2-[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]diazenyl]-, sodium salt (1:3): ACTIVE
Preparation methods
Preparation5-Amino-2-(4-amino-5-methyl-2-sulfophenyl)-4-methylbenzenesulfonic double nitriding, respectively with phenol and 4-Hydroxynaphthalene-1-sulfonic acid coupling, then use 4-Methylbenzene-1-sulfonyl chloride will of phenol of hydroxyl vinegar.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…