GRADE & PURITY ≥60%

Synonyms

DTXSID50924469 | Acid magenta | Acid Fuchsin calcium salt | J-004922 | Acid rubin | Calcium 3,3'-[(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-aminobenzene-1-sulfonate) | AKOS025294211 | calcium;2-amino-5-[(4-amino-3-sulfonatophen

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

DTXSID50924469 | Acid magenta | Acid Fuchsin calcium salt | J-004922 | Acid rubin | Calcium 3, 3'-[(4-imino-3-methyl-5-sulfocyclohexa-2, 5-dien-1-ylidene)methylene]bis(6-aminobenzene-1-sulfonate) | AKOS025294211 | calcium;2-amino-5-[(4-amino-3-sulfonatophen

Specifications & Purity

≥60%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥60%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)O.[Ca+2]
• IUPAC Name: calcium;2-amino-5-[(4-amino-3-sulfonatophenyl)-(4-imino-3-methyl-5-sulfocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• InChIKey: ALSOAESJQVWXBZ-UHFFFAOYSA-L
• INCHI: 1S/C20H19N3O9S3.Ca/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+2/p-2
• Isomeric SMILES: CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)[O-])C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)O.[Ca+2]
• PubChem CID: 16218605
• Molecular Weight: 579.637

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Monocyclic monoterpenoids Benzenesulfonic acids and derivatives Aromatic monoterpenoids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Sulfonyls Organosulfonic acids Ketimines Organic calcium salts Primary amines Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - 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 - Ketimine - Organic calcium salt - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Imine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 579.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 3
• Exact Mass: 578.975 Da
• Monoisotopic Mass: 578.975 Da
• Topological Polar Surface Area: 270.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 1210.000
• 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. Fangke Yu, Yang Yang, Yanfang Zhang, Yuwei Pan, Ying Zhang.  (2022)  Electrochemical fabrication of polyaniline films deposited on graphene-loaded electrodes for •OH production and perfluorooctanoic acid degradation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.137914]

2. Fangke Yu, Yang Chen, Yuwei Pan, Yang Yang, Hongrui Ma.  (2020)  A cost-effective production of hydrogen peroxide via improved mass transfer of oxygen for electro-Fenton process using the vertical flow reactor.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2020.116695]

3. Aozhe Zhang, Weiqian Kong, Ziyi Guo, Zubin Wang, Qun Xu.  (2024)  A Photothermal/Catalytic Integrated Solar Evaporator for Stable Purification of High-Concentration Dye Sewage.  Advanced Sustainable Systems,      [PMID:] [10.1002/adsu.202400119]

4. Zihan Wei, Yuxin Feng, Zijing Mei, Yidong Zhang, Rukuan Liu, Sisi Liu, Airong Xu, Jin-Feng Dai.  (2026)  Boosting xanthan gum biomass adsorbent for super strong removal performances to various pollutants and mechanism.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2026.114613]