4,4'-Dinitrostilbene-2,2'-disulfonic Acid Disodium Salt - ≥98% , CAS No.3709-43-1

CAS: 3709-43-1 Cat. No.: D154487 Molecular Weight: 474.32 EC Number: 223-051-2

GRADE & PURITY ≥98%

Synonyms

NCGC00259325-01 | 1258314-38-3 | 4,4'-Dinitro-2,2'-stilbenedisulfonic acid disodium salt | SR-01000637179-1 | EINECS 223-051-2 | 4,4'-Dinitrostilbene-2,2'-disulfonic Acid Disodium Salt | Sodium 4,4'-dinitrostilbene-2,2'-disulphonate | Benzenesulfonic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NCGC00259325-01 | 1258314-38-3 | 4, 4'-Dinitro-2, 2'-stilbenedisulfonic acid disodium salt | SR-01000637179-1 | EINECS 223-051-2 | 4, 4'-Dinitrostilbene-2, 2'-disulfonic Acid Disodium Salt | Sodium 4, 4'-dinitrostilbene-2, 2'-disulphonate | Benzenesulfonic acid

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195773
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195773
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;5-nitro-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
• InChIKey: SDCDTWFAOKXZHD-SEPHDYHBSA-L
• INCHI: 1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b2-1+
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• Molecular Weight: 474.32
• Reaxy-Rn: 3872821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3872821&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes
      • Subclass Sulfonated stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Sulfonated stilbenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonated stilbenes
• Alternative Parents: Benzenesulfonic acids and derivatives Nitrobenzenes Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Styrenes Nitroaromatic compounds Sulfonyls Organosulfonic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonated stilbene - Benzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic sodium salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
• 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: 474.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 473.942 Da
• Monoisotopic Mass: 473.942 Da
• Topological Polar Surface Area: 223.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 735.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 3

XLogP3