WST-1 - ≥96% , CAS No.150849-52-8

CAS: 150849-52-8 Cat. No.: H769893 Formula: C₁₉H₁₂IN₅O₈S₂Na Molecular Weight: 651.34 EC Number: 690-711-8

GRADE & PURITY ≥96%

Synonyms

(2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-(2,4-disulfophenyl)-2H-tetrazolium sodium salt

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(2-(4-Iodophenyl)-3-(4-nitrophenyl)-5-(2,4-disulfophenyl)-2H-tetrazolium sodium salt

Specifications & Purity

≥96%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥96%

Names and Identifiers

Pubchem Sid

528772820

Canonical Smiles

C1=CC(=CC=C1N2N=C(N=[N+]2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])I.[Na+]

IUPAC Name

sodium;4-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzene-1,3-disulfonate

InChIKey

JUJBNYBVVQSIOU-UHFFFAOYSA-M

INCHI

1S/C19H12IN5O8S2.Na/c20-12-1-3-13(4-2-12)23-21-19(22-24(23)14-5-7-15(8-6-14)25(26)27)17-10-9-16(34(28,29)30)11-18(17)35(31,32)33;/h1-11H,(H-,28,29,30,31,32,33);/q;+1/p-1

Isomeric SMILES

C1=CC(=CC=C1N2N=C(N=[N+]2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])I.[Na+]

Molecular Weight

651.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Iodobenzenes Aryl iodides Sulfonyls Organosulfonic acids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic metal halides Organic sodium salts Organoiodides Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Nitrobenzene - 1-sulfo,2-unsubstituted aromatic compound - Nitroaromatic compound - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic alkali metal salt - Organic metal halide - Azacycle - Organic oxoazanium - Organic salt - Organoiodide - Organonitrogen compound - Organohalogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic sodium salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
• 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: 651.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 650.899 Da
• Monoisotopic Mass: 650.899 Da
• Topological Polar Surface Area: 212.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 942.000
• 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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