S-Sulindac , CAS No.149116-77-8

CAS: 149116-77-8 Cat. No.: S941563 PubChem CID: 11245227

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
• IUPAC Name: 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid
• InChIKey: MLKXDPUZXIRXEP-WXKFDZDZSA-N
• INCHI: 1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m0/s1
• Isómeros SMILES: CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)[S@@](=O)C)C=CC(=C2)F)CC(=O)O
• CAS alternativo: 149116-77-8
• PubChem CID: 11245227
• Términos de entrada MeSH: S-sulindac

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Phenyl sulfoxides Aryl fluorides Sulfoxides Sulfinyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenyl sulfoxide - Indene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Sulfoxide - Sulfinyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene 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

Propiedades químicas y físicas

• Peso molecular: 356.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.088 Da
• Monoisotopic Mass: 356.088 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1