Sortin2 , CAS No.372972-39-9

CAS: 372972-39-9 Cat. No.: S1286771 Formula: C₁₆H₁₂ClNO₅S₃ Molecular Weight: 429.9 PubChem CID: 2274129

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

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+

Isomeric 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

Molecular Weight

429.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 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

Frequently Asked 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.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.