2,6-Difluoro-3-(propylsulfonamido)benzoic acid - ≥98% , CAS No.1103234-56-5

CAS: 1103234-56-5 Cat. No.: D165907 Molecular Weight: 279.26 EC Number: 700-740-0

GRADE & PURITY ≥98%

Synonyms

2,6-Difluoro-3-[(propane-1-sulfonyl)amino]benzoic acid | 2,6-difluoro-3-(propane-1-sulfonamido)benzoic acid | SY032827 | 1103234-56-5 | MFCD18157658 | SCHEMBL413368 | AKOS015853202 | 2,6-Difluoro-3-(propylsulfonaMido)benzoicacid | A851913 | FT-0689783 | L

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2, 6-Difluoro-3-[(propane-1-sulfonyl)amino]benzoic acid | 2, 6-difluoro-3-(propane-1-sulfonamido)benzoic acid | SY032827 | 1103234-56-5 | MFCD18157658 | SCHEMBL413368 | AKOS015853202 | 2, 6-Difluoro-3-(propylsulfonaMido)benzoicacid | A851913 | FT-0689783 | L

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)O)F
• IUPAC Name: 2,6-difluoro-3-(propylsulfonylamino)benzoic acid
• InChIKey: RTAWCKGXCGSFJI-UHFFFAOYSA-N
• INCHI: 1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15)
• Isomeric SMILES: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)O)F
• Molecular Weight: 279.26
• Reaxy-Rn: 15464216
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15464216&ln=

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: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Fluorobenzenes Organosulfonamides Aryl fluorides Organic sulfonamides Vinylogous halides Aminosulfonyl compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl halide - Aryl fluoride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organic oxide - 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: 279.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 279.038 Da
• Monoisotopic Mass: 279.038 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 395.000
• 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