ácido 3-[4-(metilsulfonil)fenil]propanoico - ≥98% , CAS No.387350-46-1

CAS: 387350-46-1 Cat. No.: M184216 Peso molecular: 228.3 Número EC: 674-430-8

GRADE & PURITY ≥98%

Synonyms

AB08903 | SR-01000384295 | BENZENEPROPANOIC ACID, 4-(METHYLSULFONYL)- | ZZZBVBATZOAPQB-UHFFFAOYSA-N | 4-Methylsulfonylbenzenepropanoic acid | HMS520C06 | MFCD01319236 | PS-4870 | 3-(4-methanesulfonylphenyl)propanoic acid | Z381375970 | Peakdale1_000754 |

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

AB08903 | SR-01000384295 | BENZENEPROPANOIC ACID, 4-(METHYLSULFONYL)- | ZZZBVBATZOAPQB-UHFFFAOYSA-N | 4-Methylsulfonylbenzenepropanoic acid | HMS520C06 | MFCD01319236 | PS-4870 | 3-(4-methanesulfonylphenyl)propanoic acid | Z381375970 | Peakdale1_000754 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)C1=CC=C(C=C1)CCC(=O)O
• IUPAC Name: 3-(4-methylsulfonylphenyl)propanoic acid
• InChIKey: ZZZBVBATZOAPQB-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
• Isómeros SMILES: CS(=O)(=O)C1=CC=C(C=C1)CCC(=O)O
• Peso molecular: 228.3
• Reaxy-Rn: 3290873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3290873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzenesulfonyl compounds Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Benzenesulfonyl group - Monocyclic benzene moiety - Benzenoid - Sulfone - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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: 228.270 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 228.046 Da
• Monoisotopic Mass: 228.046 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 307.000
• 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