Sulfanilic acid azochromotrop - AR , CAS No.23647-14-5

CAS: 23647-14-5 Cat. No.: S121928 Molecular Weight: 570.41 EC Number: 245-803-9 PubChem CID: 90221

GRADE & PURITY AR

Synonyms

SPADNS ACS grade | 8C9EXU0M2M | 5-(3-Chlorophenyl)-N-(4-(morpholinomethyl)-phenyl)furan-2-carboxamide | 2-(4-Sulfophenylazo)chromotropic acid trisodium salt | trisodium;4,5-dihydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate | EINECS 245-

Storage

Room temperature

Shipped In

Normal

Overview

Used as an indicator for complexometric determinations of zirconium and thorium

Specifications

Synonyms

SPADNS ACS grade | 8C9EXU0M2M | 5-(3-Chlorophenyl)-N-(4-(morpholinomethyl)-phenyl)furan-2-carboxamide | 2-(4-Sulfophenylazo)chromotropic acid trisodium salt | trisodium;4, 5-dihydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2, 7-disulfonate | EINECS 245-

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 488186601
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186601
• Canonical Smiles: C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;4,5-dihydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
• InChIKey: AEHGQXKBQBMQEK-UHFFFAOYSA-K
• INCHI: 1S/C16H12N2O11S3.3Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• Isomeric SMILES: C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• WGK Germany: 3
• PubChem CID: 90221
• Molecular Weight: 570.41

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

• Solubility: Soluble in water (10 mg/ml), and ethanol (1 mg/ml). very slightly soluble or insoluble in alcohol and organic solvents
• Melt Point(°C): >300°C
• Molecular Weight: 570.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 2
• Exact Mass: 569.906 Da
• Monoisotopic Mass: 569.906 Da
• Topological Polar Surface Area: 262.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 979.000
• 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: 4

XLogP3

References

1. Yan Xiong, Jiayi Wu, Qing Wang, Jing Xu, Shenwen Fang, Jie Chen, Ming Duan.  (2017)  Optical sensor for fluoride determination in tea sample based on evanescent-wave interaction and fiber-optic integration.  TALANTA,      [PMID:28738594] [10.1016/j.talanta.2017.06.024]