Bis(pentachlorophenyl) disulfide , CAS No.22441-21-0

CAS: 22441-21-0 Cat. No.: B1358134 EC 번호: 244-999-3 PubChem CID: 89716

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)SSC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,3,4,5-pentachloro-6-[(2,3,4,5,6-pentachlorophenyl)disulfanyl]benzene
• InChIKey: LSVXAQMPXJUTBV-UHFFFAOYSA-N
• INCHI: 1S/C12Cl10S2/c13-1-3(15)7(19)11(8(20)4(1)16)23-24-12-9(21)5(17)2(14)6(18)10(12)22
• 이성체 SMILES: C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)SSC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl
• 대체 CAS: 22441-21-0
• PubChem CID: 89716

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Organic disulfides Sulfenyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Organic disulfide - Sulfenyl compound - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 562.800 g/mol
• XLogP3: 10.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 561.627 Da
• Monoisotopic Mass: 557.633 Da
• Topological Polar Surface Area: 50.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 361.000
• 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