4-(Benzyl(methyl)sulfamoyl)benzoic acid - ≥95% , CAS No.887202-40-6

CAS: 887202-40-6 Cat. No.: B1066695 Molecular Weight: 305.35 EC Number: 863-636-5 PubChem CID: 2049578

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]benzoic acid
• InChIKey: OSFGNTLIOUHOKN-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO4S/c1-16(11-12-5-3-2-4-6-12)21(19,20)14-9-7-13(8-10-14)15(17)18/h2-10H,11H2,1H3,(H,17,18)
• Isomeric SMILES: CN(CC1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
• PubChem CID: 2049578
• Molecular Weight: 305.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 305.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 305.072 Da
• Monoisotopic Mass: 305.072 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 443.000
• 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