Acid Red 111 free acid
Basic information
- CAS
29128-77-6- Standard SMILES
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc6c5O)cc4C)c(C)c3)cc2)cc1- InChIKey
YSHSHWHUIBZXKJ-UHFFFAOYSA-N- Molecular formula
- C37H30N4O10S3
- Average molar mass
- 786.9 g/mol
- Monoisotopic mass
- 786.11240669
Names & identifiers
- Preferred name
- Acid Red 111 free acid
- IUPAC
- 4-hydroxy-3-[[3-methyl-4-[2-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
- English name
- 3-[[2,2'-dimethyl-4'-[[4-[[(p-tolyl)sulphonyl]oxy]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-4-hydroxynaphthalene-2,7-disulphonic acid
- Molecular formula
- C37H30N4O10S3
- Molecular weight
- 786.85
Names & synonyms
Acid Red 111 free acidDH7K645W2YAcid Red 111 parentEINECS 249-460-629128-77-6DTXSID40450542,7-NAPHTHALENEDISULFONIC ACID, 3-((2,2'-DIMETHYL-4'-((4-(((4-METHYLPHENYL)SULFONYL)OXY)PHENYL)AZO)(1,1'-BIPHENYL)-4-YL)AZO)-4-HYDROXY-2,7-NAPHTHALENEDISULFONIC ACID, 3-(2-(2,2'-DIMETHYL-4'-(2-(4-(((4-METHYLPHENYL)SULFONYL)OXY)PHENYL)DIAZENYL)(1,1'-BIPHENYL)-4-YL)DIAZENYL)-4-HYDROXY-2,7-Naphthalenedisulfonic acid, 3-[[2,2'-dimethyl-4'-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-4-hydroxy-RefChem:552627DTXCID2025054UNII-DH7K645W2Y
Show more names
3-[[2,2'-dimethyl-4'-[[4-[[(p-tolyl)sulphonyl]oxy]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-4-hydroxynaphthalene-2,7-disulphonic acid3-[[2,2'-dimethyl-4'-[[4-[[(p-tolyl)sulphonyl]oxy]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-4-hydroxynaphthalene-2,7-disulphonic acid3-[[2,2'-Dimethyl-4'-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo]-1,1'-biphenyl-4-yl]azo]-4-hydroxy-2,7-naphthalenedisulfonic acid
3-((2,2'-Dimethyl-4'-((4-(((p-tolyl)sulphonyl)oxy)phenyl)azo)(1,1'-biphenyl)-4-yl)azo)-4-hydroxynaphthalene-2,7-disulphonic acidDTXSID10859965YSHSHWHUIBZXKJ-UHFFFAOYSA-NNS00083934Q272763923-[(E)-{2,2'-Dimethyl-4'-[(E)-{4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl][1,1'-biphenyl]-4-yl}diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid3-{[2,2'-Dimethyl-4'-({4-[(4-methylbenzene-1-sulfonyl)oxy]phenyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-4-hydroxynaphthalene-2,7-disulfonic acid
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 10
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,640
Physicochemical properties
- Density
- 1.483 · 1.483±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.155 · -0.155±0.40(predicted)
- FDA UNII
- 7 K645W2Y · DH7K645W2Y
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 2,7-Naphthalenedisulfonic acid, 3-[[2,2'-dimethyl-4'-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo][1,1'-biphenyl]-4-yl]azo]-4-hydroxy-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
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