Sodium Thiosalicylate - ≥95%(T) , CAS No.134-23-6

CAS: 134-23-6 Cat. No.: S161094 Molecular Weight: 176.16 PubChem CID: 23690429

GRADE & PURITY ≥95%(T)

Synonyms

N-[3-fluoro-4-({6-(methyloxy)-7-[(3-morpholin 4-ylpropyl)oxy]quinolin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | Benzoic acid, 2-mercapto-, monosodium salt | T0220 | J-006506 | AS-58524 | 2-Mercapto-benzoic acid, monosodium salt

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-[3-fluoro-4-({6-(methyloxy)-7-[(3-morpholin 4-ylpropyl)oxy]quinolin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1, 1-dicarboxamide | Benzoic acid, 2-mercapto-, monosodium salt | T0220 | J-006506 | AS-58524 | 2-Mercapto-benzoic acid, monosodium salt

Specifications & Purity

≥95%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 488200551
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200551
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]
• IUPAC Name: sodium;2-sulfanylbenzoate
• InChIKey: HBAIZOJDXAXWHS-UHFFFAOYSA-M
• INCHI: 1S/C7H6O2S.Na/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H,8,9);/q;+1/p-1
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)[O-])S.[Na+]
• PubChem CID: 23690429
• Molecular Weight: 176.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives
            • Level7 O-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Thiophenols Benzoyl derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Thiols Organooxygen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-sulfanylbenzoic acid - Benzoic acid - Benzoyl - Thiophenol - Carboxylic acid salt - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Arylthiol - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• External Descriptors: organic molecular entity

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

• Sensitivity: air sensitive
• Molecular Weight: 176.170 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.991 Da
• Monoisotopic Mass: 175.991 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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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