3-(Azepane-1-sulfonyl)-4-methoxybenzoic acid - ≥95% , CAS No.299181-35-4

CAS: 299181-35-4 Cat. No.: A1360591 Peso molecular: 313.37 Número EC: 870-664-1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCCCCC2
• IUPAC Name: 3-(azepan-1-ylsulfonyl)-4-methoxybenzoic acid
• InChIKey: SSIIBIGRHVVLAP-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO5S/c1-20-12-7-6-11(14(16)17)10-13(12)21(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
• Peso molecular: 313.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: Benzenesulfonamides Benzoic acids Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Azepanes Organosulfonamides Sulfonyls Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Azepane - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• 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

Propiedades químicas y físicas

• Peso molecular: 313.370 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 313.098 Da
• Monoisotopic Mass: 313.098 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 21
• 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