Sulfonazo III [Spectrophotometric reagent for alkaline earth metals and indicator for the precipitation titration of SO₄ with Ba] - ≥90%(HPLC) , CAS No.68504-35-8

CAS: 68504-35-8 Cat. No.: S161432 Molecular Weight: 776.55 PubChem CID: 135465064

GRADE & PURITY ≥90%(HPLC)

Synonyms

AKOS024375450 | Tetrasodium 4,5-dihydroxy-3,6-bis((2-sulphonatophenyl)azo)naphthalene-2,7-disulphonate | tetrasodium 4,5-dihydroxy-3,6-bis[2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate | 2,7-Bis(2-sulphophenylazo)chromotropic acid tetrasodi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS024375450 | Tetrasodium 4, 5-dihydroxy-3, 6-bis((2-sulphonatophenyl)azo)naphthalene-2, 7-disulphonate | tetrasodium 4, 5-dihydroxy-3, 6-bis[2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2, 7-disulfonate | 2, 7-Bis(2-sulphophenylazo)chromotropic acid tetrasodi

Specifications & Purity

≥90%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥90%(HPLC)

Names and Identifiers

• Pubchem Sid: 488202929
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202929
• Canonical Smiles: C1=CC=C(C(=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=CC=C4S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• IUPAC Name: tetrasodium;4,5-dihydroxy-3,6-bis[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
• InChIKey: FCMRBZBGGXLKBC-UHFFFAOYSA-J
• INCHI: 1S/C22H16N4O14S4.4Na/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34;;;;/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
• Isomeric SMILES: C1=CC=C(C(=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=CC=C4S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• PubChem CID: 135465064
• Molecular Weight: 776.55
• Reaxy-Rn: 7512193

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: 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 Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Organic alkali metal salt - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic cation - 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

• Molecular Weight: 776.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 4
• Exact Mass: 775.882 Da
• Monoisotopic Mass: 775.882 Da
• Topological Polar Surface Area: 352.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1360.000
• 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

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