Sodium (4-nitrophenyl)methanesulfonate - ≥98% , CAS No.36639-50-6

CAS: 36639-50-6 Cat. No.: S193015 Molecular Weight: 239.18 EC Number: 609-277-8 PubChem CID: 5314401

GRADE & PURITY ≥98%

Synonyms

F19912 | ghl.PD_Mitscher_leg0.468 | sodium 4-nitrobenzylsulphonate | SXZUSZBEGNFCDZ-UHFFFAOYSA-M | sodium;(4-nitrophenyl)methanesulfonate | sodium (4-nitrophenyl)methanesulfonate | sodium (4-nitrophenyl)-methanesulfonate | sodium 4-nitrobenzyl sulphonate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F19912 | ghl.PD_Mitscher_leg0.468 | sodium 4-nitrobenzylsulphonate | SXZUSZBEGNFCDZ-UHFFFAOYSA-M | sodium;(4-nitrophenyl)methanesulfonate | sodium (4-nitrophenyl)methanesulfonate | sodium (4-nitrophenyl)-methanesulfonate | sodium 4-nitrobenzyl sulphonate

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195324
• Canonical Smiles: C1=CC(=CC=C1CS(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• IUPAC Name: sodium;(4-nitrophenyl)methanesulfonate
• InChIKey: SXZUSZBEGNFCDZ-UHFFFAOYSA-M
• INCHI: 1S/C7H7NO5S.Na/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13;/h1-4H,5H2,(H,11,12,13);/q;+1/p-1
• Isomeric SMILES: C1=CC(=CC=C1CS(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• PubChem CID: 5314401
• Molecular Weight: 239.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Sulfonyls Organosulfonic acids Alkanesulfonic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic alkali metal salt - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic sodium salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 239.180 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 238.986 Da
• Monoisotopic Mass: 238.986 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 280.000
• 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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