2,2′-Dithiodibenzoic acid - ≥96% , CAS No.119-80-2

CAS: 119-80-2 Cat. No.: D111348 Formula: C₁₄H₁₀O₄S₂ Molecular Weight: 306.36 Beilstein Registry Number: 2221810 EC Number: 204-352-8

GRADE & PURITY ≥96%

Synonyms

2,2'-Dithiodi(benzoic acid) | Benzoic acid, dithiobis- | dithiodibenzoic acid | J-004201 | Diphenyl disulfide-2,2'-dicarboxylic acid | Z62436286 | Diphenyldisulfide-2,2'-dicarboxylic acid | A804360 | DTXSID1059498 | NSC 5346 | 2,2 inverted exclamation mar

Storage

Room temperature

Shipped In

Normal

Overview

2,2′-Dithiodibenzoic acid is an sulfhydryl modifying reagent.2,2′-Dithiodibenzoic acid on cocrystallization with imidazole or 4-methylimidazole affords bis(imidazolium) 2,2′-dithiodibenzoate and 4-methylimidazolium 2-[(2-carboxyphenyl)disulfanyl]benzoate organic salt, respectively.It also cocrystallizes with isonicotinohydrazide from methanol solution to afford the 1:2 cocrystal, 2,2′-dithiodibenzoic acid-isonicotinohydrazide

Specifications

Synonyms

2,2'-Dithiodi(benzoic acid) | Benzoic acid, dithiobis- | dithiodibenzoic acid | J-004201 | Diphenyl disulfide-2,2'-dicarboxylic acid | Z62436286 | Diphenyldisulfide-2,2'-dicarboxylic acid | A804360 | DTXSID1059498 | NSC 5346 | 2,2 inverted exclamation mar

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504751668
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751668
• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)SSC2=CC=CC=C2C(=O)O
• IUPAC Name: 2-[(2-carboxyphenyl)disulfanyl]benzoic acid
• InChIKey: LBEMXJWGHIEXRA-UHFFFAOYSA-N
• INCHI: 1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)SSC2=CC=CC=C2C(=O)O
• WGK Germany: 3
• RTECS: DG9660000
• Molecular Weight: 306.36
• Beilstein: 2221810
• Reaxy-Rn: 2221810
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2221810&ln=

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 Benzoyl derivatives Dicarboxylic acids and derivatives Organic disulfides Sulfenyl compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-sulfanylbenzoic acid - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Organic disulfide - Sulfenyl compound - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - 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: 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)

Discover Target: EYA2

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Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)

Explore this target

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 287-290°C
• Molecular Weight: 306.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 306.002 Da
• Monoisotopic Mass: 306.002 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 327.000
• 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: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 119-80-2, the molecular formula is C14H10O4S2, and the molecular weight is 306.36 g/mol. InChIKey LBEMXJWGHIEXRA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.