3,3'-Disulfanediyldibenzoic acid - ≥98% , CAS No.1227-49-2

CAS: 1227-49-2 Cat. No.: D586688 Peso molecular: 306.36 Número EC: 602-892-2

COA

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Disponible para pedir

GRADE & PURITY ≥98%

Synonyms

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications Nombres e identificadores Documentation Advanced Data Taxonomic Classification Estructura 3D Objetivos asociados (humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Calculadoras de soluciones Reseñas

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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C,Desiccated Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Sinónimos

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas	C1=CC(=CC(=C1)SSC2=CC=CC(=C2)C(=O)O)C(=O)O
IUPAC Name	3-[(3-carboxyphenyl)disulfanyl]benzoic acid
InChIKey	GFUOAUHUTVPUIJ-UHFFFAOYSA-N
INCHI	1S/C14H10O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
Isómeros SMILES	C1=CC(=CC(=C1)SSC2=CC=CC(=C2)C(=O)O)C(=O)O
CAS alternativo	1227-49-2
Número NSC	113997
Peso molecular	306.36
Reaxy-Rn	2147680
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2147680&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Clase Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Sulfanylbenzoic acids and derivatives
        Level6 M-sulfanylbenzoic acids and derivatives
        Level7 M-sulfanylbenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Clase	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
Direct Parent	M-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	M-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
Descripción	This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively.
External Descriptors	Not available
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

Estructura 3D

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A498 (42825 Activities)

Lot Number	Certificate Type	Fecha	Articulo
H2301515	Certificate of Analysis	May 11, 2026	D586688
H2301523	Certificate of Analysis	May 11, 2026	D586688
H2301530	Certificate of Analysis	Jul 07, 2023	D586688

Peso molecular	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 Å²
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