5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid, sodium salt - ≥95% , CAS No.6628-37-1

CAS: 6628-37-1 Cat. No.: B304316 Molecular Weight: 330.29 EC Number: 613-918-7

GRADE & PURITY ≥95%

Synonyms

Benzophenone-5|6628-37-1|Sulibenzone|2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid sodium salt|Cyasorb UV 284|Uvistat 112|UNII-853Z42ZYAS|853Z42ZYAS|Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, monosodium salt|2-Hydroxy-4-methoxybenzophenone-5-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzophenone-5 | 6628-37-1 | Sulibenzone | 2-Hydroxy-4-methoxybenzophenone-5-sulfonic acid sodium salt | Cyasorb UV 284 | Uvistat 112 | UNII-853Z42ZYAS | 853Z42ZYAS | Benzenesulfonic acid, 5-benzoyl-4-hydroxy-2-methoxy-, monosodium salt | 2-Hydroxy-4-methoxybenzophenone-5-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200474
• Canonical Smiles: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;5-benzoyl-4-hydroxy-2-methoxybenzenesulfonate
• InChIKey: KJCLYACXIWMFCC-UHFFFAOYSA-M
• INCHI: 1S/C14H12O6S.Na/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9;/h2-8,15H,1H3,(H,17,18,19);/q;+1/p-1
• Isomeric SMILES: COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)[O-].[Na+]
• Molecular Weight: 330.29
• Reaxy-Rn: 11331028
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11331028&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Methoxyphenols Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Vinylogous acids Sulfonyls Organosulfonic acids Organic sodium salts Hydrocarbon derivatives Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzenesulfonate - Methoxyphenol - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Anisole - Methoxybenzene - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Vinylogous acid - Ketone - Ether - Organic alkali metal salt - Organooxygen compound - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 330.290 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 330.017 Da
• Monoisotopic Mass: 330.017 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 468.000
• 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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