Alpha-sulfophenylacetic acid - ≥80%, mixture of isomers , CAS No.41360-32-1

CAS: 41360-32-1 Cat. No.: A184434 Formula: C₈H₈O₅S Peso molecolare: 216.2 Numero EC: 963-213-6

GRADE & PURITY ≥80%, mixture of isomers

Synonyms

SCHEMBL11166146 | 2,4-Dichlorophenylhydrazine hydrochloride salt | PHENYL(SULFO)ACETIC ACID | Phenyl-sulfo-acetic acid | Epitope ID:120380 | AS-16021 | D78308 | BDBM14677 | D-Sulfophenylacetic acid | p-methoxy phenyl-hydrazinehydrochloride | 2-Phenyl-2-su

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

SCHEMBL11166146 | 2,4-Dichlorophenylhydrazine hydrochloride salt | PHENYL(SULFO)ACETIC ACID | Phenyl-sulfo-acetic acid | Epitope ID:120380 | AS-16021 | D78308 | BDBM14677 | D-Sulfophenylacetic acid | p-methoxy phenyl-hydrazinehydrochloride | 2-Phenyl-2-su

Specifiche e purezza

≥80%, mixture of isomers

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥80%

Nomi e identificatori

Pubchem Sid

504758651

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758651

Sorrisi canonici

C1=CC=C(C=C1)C(C(=O)O)S(=O)(=O)O

IUPAC Name

2-phenyl-2-sulfoacetic acid

InChIKey

USNMCXDGQQVYSW-UHFFFAOYSA-N

INCHI

1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)

Isomeri SMILES

C1=CC=C(C=C1)C(C(=O)O)S(=O)(=O)O

Peso molecolare

216.2

Reaxy-Rn

2112847

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2112847&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Sulfonyls Organosulfonic acids Alkanesulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: monocarboxylic acid - organosulfonic acid

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 216.210 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 216.009 Da
• Monoisotopic Mass: 216.009 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 296.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

What is the purity of this product?

This product is supplied at ≥80% 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 41360-32-1, the molecular formula is C8H8O5S, and the molecular weight is 216.2 g/mol. InChIKey USNMCXDGQQVYSW-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.