Sodium 4-[3-(4-iodophenyl)-2-(2,4-dinitrophenyl)-2H-5-tetrazolio]-1,3-benzene disulfonate - Biochemical, Biological Stain , CAS No.161617-45-4

CAS: 161617-45-4 Cat. No.: S191272 Molecular Weight: 671 EC Number: 695-082-3 PubChem CID: 9810247

GRADE & PURITY Biochemical, Biological Stain

Synonyms

4-[3-(4-Iodophenyl)-2-(2,4-dinitrophenyl)-2H-5-tetrazolio]-1,3-benzenedisulfonate sodium salt | WST 3 | IPB | 4(3-(4-IODOPHE)2(2 4-DINITROPHE)TETRAZOL | MFCD01075080 | 2H-Tetrazolium, 2-(2,4-dinitrophenyl)-5-(2,4-disulfophenyl)-3-(4-iodophenyl)-, inner sa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-[3-(4-Iodophenyl)-2-(2, 4-dinitrophenyl)-2H-5-tetrazolio]-1, 3-benzenedisulfonate sodium salt | WST 3 | IPB | 4(3-(4-IODOPHE)2(2 4-DINITROPHE)TETRAZOL | MFCD01075080 | 2H-Tetrazolium, 2-(2, 4-dinitrophenyl)-5-(2, 4-disulfophenyl)-3-(4-iodophenyl)-, inner sa

Specifications & Purity

Biochemical, Biological Stain

Storage

Room temperature

Shipped In

Normal

Grade

Biochemical, Biological Stain

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N2N=C(N=[N+]2C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])I.[Na+]
• IUPAC Name: sodium;4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonate
• InChIKey: LKVNWZJLLRMMAS-UHFFFAOYSA-M
• INCHI: 1S/C19H11IN6O10S2.Na/c20-11-1-3-12(4-2-11)23-21-19(15-7-6-14(37(31,32)33)10-18(15)38(34,35)36)22-24(23)16-8-5-13(25(27)28)9-17(16)26(29)30;/h1-10H,(H-,31,32,33,34,35,36);/q;+1/p-1
• Isomeric SMILES: C1=CC(=CC=C1N2N=C(N=[N+]2C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])I.[Na+]
• PubChem CID: 9810247
• Molecular Weight: 671

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: Nitrobenzenes 1-sulfo,2-unsubstituted aromatic compounds Nitroaromatic compounds Iodobenzenes Sulfonyls Organosulfonic acids Heteroaromatic compounds Formazans Azoles Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metal halides Iodoalkenes Azacyclic compounds Organopnictogen compounds Organoiodides Organic sodium salts Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate - 1-sulfo,2-unsubstituted aromatic compound - Nitrobenzene - Arylsulfonic acid or derivatives - Nitroaromatic compound - Iodobenzene - Halobenzene - Heteroaromatic compound - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Formazan - Azole - Organic nitro compound - C-nitro compound - Organic metal halide - Azacycle - Organic alkali metal salt - Iodoalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Vinyl iodide - Vinyl halide - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Organonitrogen compound - Organoiodide - Organic hyponitrite - Organohalogen compound - Aromatic heteromonocyclic 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

• Molecular Weight: 696.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 3
• Exact Mass: 695.884 Da
• Monoisotopic Mass: 695.884 Da
• Topological Polar Surface Area: 257.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1070.000
• 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

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