Ponceau S - Biological stain , CAS No.6226-79-5

CAS: 6226-79-5 Cat. No.: P109023 Molecular Weight: 760.57 EC Number: 228-319-2

GRADE & PURITY Biological Stain

Synonyms

HB0819 | UNII-T1C2UGS05F | 3-Hydroxy-4-((2-sulfo-4-((4-sulfophenyl)diazenyl)phenyl)diazenyl)naphthalene-2,7-disulfonic acid, tetrasodium salt | AKOS015902723 | CHEBI:90319 | 2,7-Naphthalenedisulfonic acid,3-hydroxy-4-[[2-sulfo-4-[(4-sulfophenyl)azo]phenyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

HB0819 | UNII-T1C2UGS05F | 3-Hydroxy-4-((2-sulfo-4-((4-sulfophenyl)diazenyl)phenyl)diazenyl)naphthalene-2, 7-disulfonic acid, tetrasodium salt | AKOS015902723 | CHEBI:90319 | 2, 7-Naphthalenedisulfonic acid, 3-hydroxy-4-[[2-sulfo-4-[(4-sulfophenyl)azo]phenyl

Specifications & Purity

Biological stain

Storage

Room temperature

Shipped In

Normal

Grade

Biological Stain

Names and Identifiers

• Pubchem Sid: 504760824
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760824
• Canonical Smiles: C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;3-hydroxy-4-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
• InChIKey: KQHKSGRIBYJYFX-UHFFFAOYSA-J
• INCHI: 1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4
• Isomeric SMILES: C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• WGK Germany: 3
• RTECS: QJ6600000
• Molecular Weight: 760.57
• Reaxy-Rn: 6265648
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6265648&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives
        • Level5 Naphthalene sulfonates
          • Level6 2-naphthalene sulfonates

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Naphthalene sulfonates
• Direct Parent: 2-naphthalene sulfonates
• Alternative Parents: Azobenzenes 2-naphthalene sulfonic acids and derivatives Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenoxides Sulfonyls Organosulfonic acids Azo compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Azobenzene - 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Phenoxide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic alkali metal salt - Organic sodium salt - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water (1 mg/ml). Insoluble in ether.
• Molecular Weight: 760.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 4
• Exact Mass: 759.887 Da
• Monoisotopic Mass: 759.887 Da
• Topological Polar Surface Area: 332.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

References

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