Diphenylamine-4-sulfonic acid sodium salt - indicator, redox , CAS No.6152-67-6

CAS: 6152-67-6 Cat. No.: D433115 Molecular Weight: 271.27 EC Number: 228-165-6

GRADE & PURITY Indicator, redox

Synonyms

N-Phenylsulfanilic Acid Sodium Salt | Sodium diphenylamine-4-sulfonate | NSC-148340 | Sodium N-phenylsulphanilate | FT-0625254 | AKOS015902537 | N-Phenylsulfanilic acid, sodium salt | UNII-3E2UX1382O | W-105141 | sodium diphenylamine sulfonate | Sodium di

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

N-Phenylsulfanilic Acid Sodium Salt | Sodium diphenylamine-4-sulfonate | NSC-148340 | Sodium N-phenylsulphanilate | FT-0625254 | AKOS015902537 | N-Phenylsulfanilic acid, sodium salt | UNII-3E2UX1382O | W-105141 | sodium diphenylamine sulfonate | Sodium di

Specifications & Purity

indicator, redox

Storage

Room temperature

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-anilinobenzenesulfonate
• InChIKey: DGXTZMPQSMIFEC-UHFFFAOYSA-M
• INCHI: 1S/C12H11NO3S.Na/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);/q;+1/p-1
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)S(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• Molecular Weight: 271.27
• Reaxy-Rn: 10609743
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10609743&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Secondary amines Organopnictogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Secondary amine - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic sodium salt - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a 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: 820g/L
• Molecular Weight: 271.270 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 271.028 Da
• Monoisotopic Mass: 271.028 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 328.000
• 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: 2

XLogP3

References

1. Zhigang Liu, Shihua Yu, Shuping Xu, Bing Zhao, Weiqing Xu.  (2017)  Ultrasensitive Detection of Capsaicin in Oil for Fast Identification of Illegal Cooking Oil by SERRS.  ACS Omega,      [PMID:31457378] [10.1021/acsomega.7b01457]

2. Kewei Wang, Zhifang Jia, Xuekang Yang, Ling Wang, Yanlong Gu, Bien Tan.  (2017)  Acid and base coexisted heterogeneous catalysts supported on hypercrosslinked polymers for one-pot cascade reactions.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2017.02.024]