Sortin2 , CAS No.372972-39-9

CAS: 372972-39-9 Cat. No.: S1286771 Formule: C₁₆H₁₂ClNO₅S₃ Poids moléculaire: 429.9 PubChem CID: 2274129

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Noms et identifiants

• Sourires canoniques: C1=CC(=CC(=C1)Cl)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCS(=O)(=O)O
• IUPAC Name: 2-[(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
• InChIKey: CUKZYGAOTUDVNI-NTEUORMPSA-N
• INCHI: 1S/C16H12ClNO5S3/c17-11-3-1-2-10(8-11)13-5-4-12(23-13)9-14-15(19)18(16(24)25-14)6-7-26(20,21)22/h1-5,8-9H,6-7H2,(H,20,21,22)/b14-9+
• Isomères SMILES: C1=CC(=CC(=C1)Cl)C2=CC=C(O2)/C=C/3\C(=O)N(C(=S)S3)CCS(=O)(=O)O
• PubChem CID: 2274129
• Poids moléculaire: 429.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Thiazolidinethiones Aryl chlorides Sulfonyls Organosulfonic acids Alkanesulfonic acids Cyclic dithiocarbamic acid esters Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Furan - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Organosulfonic acid - Dithiocarbamic acid ester - Sulfonyl - Alkanesulfonic acid - Thiazolidine - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 429.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 428.957 Da
• Monoisotopic Mass: 428.957 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 705.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Foire aux questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 372972-39-9, the molecular formula is C16H12ClNO5S3, and the molecular weight is 429.9 g/mol. InChIKey CUKZYGAOTUDVNI-NTEUORMPSA-N.

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