4-(N-(4-Fluoro-3-methoxyphenyl)sulfamoyl)phenylboronic acid - ≥98% , CAS No.957120-99-9

CAS: 957120-99-9 Cat. No.: N188844 Molecular Weight: 325.1 PubChem CID: 44717724

GRADE & PURITY ≥98%

Synonyms

AKOS015854331 | 4-[N-(4-Fluoro-3-methoxyphenyl)sulphamoyl]benzeneboronic acid | DTXSID70660312 | F87327 | [4-[(4-fluoro-3-methoxyphenyl)sulfamoyl]phenyl]boronic acid | (4-(N-(4-Fluoro-3-methoxyphenyl)sulfamoyl)phenyl)boronic acid | (4-(N-(4-Fluoro-3-metho

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015854331 | 4-[N-(4-Fluoro-3-methoxyphenyl)sulphamoyl]benzeneboronic acid | DTXSID70660312 | F87327 | [4-[(4-fluoro-3-methoxyphenyl)sulfamoyl]phenyl]boronic acid | (4-(N-(4-Fluoro-3-methoxyphenyl)sulfamoyl)phenyl)boronic acid | (4-(N-(4-Fluoro-3-metho

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)F)OC)(O)O
• IUPAC Name: [4-[(4-fluoro-3-methoxyphenyl)sulfamoyl]phenyl]boronic acid
• InChIKey: XNUBPWLAGSNZKR-UHFFFAOYSA-N
• INCHI: 1S/C13H13BFNO5S/c1-21-13-8-10(4-7-12(13)15)16-22(19,20)11-5-2-9(3-6-11)14(17)18/h2-8,16-18H,1H3
• Isomeric SMILES: B(C1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)F)OC)(O)O
• PubChem CID: 44717724
• Molecular Weight: 325.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Methoxyanilines Methoxybenzenes Phenoxy compounds Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Organosulfonamides Aminosulfonyl compounds Boronic acids Organic metalloid salts Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Benzenesulfonamide - Methoxyaniline - Benzenesulfonyl group - Methoxybenzene - Phenoxy compound - Phenol ether - Anisole - Fluorobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Organosulfonic acid amide - Aryl fluoride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Boronic acid derivative - Boronic acid - Organic metalloid salt - Ether - Organofluoride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic metalloid moeity - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 325.100 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 325.059 Da
• Monoisotopic Mass: 325.059 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 450.000
• 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

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