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Bis(2,5-dichlorophenyl) sulfoxide structure
Bis(2,5-dichlorophenyl) sulfoxide structure

Bis(2,5-dichlorophenyl) sulfoxide

Iupac Name:1,4-dichloro-2-(2,5-dichlorophenyl)sulfinylbenzene
CAS No.: 602305-54-4
Molecular Weight:340
Modify Date.: 2022-10-27 22:51
1. Names and Identifiers
1.1 Name
Bis(2,5-dichlorophenyl) sulfoxide
1.2 Synonyms

1,1'-Sulfinylbis(2,5-dichlorobenzene) Benzene, 1,1'-sulfinylbis[2,5-dichloro- Benzene,1,1'-sulfinylbis[2,5-dichloro CTK1J0321 DTXSID70797016

1.3 CAS No.
602305-54-4
1.4 CID
71374222
1.5 Molecular Formula
C12H6Cl4OS (isomer)
1.6 Inchi
InChI=1S/C12H6Cl4OS/c13-7-1-3-9(15)11(5-7)18(17)12-6-8(14)2-4-10(12)16/h1-6H
1.7 InChIkey
VXQDGGDULGSCDY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1Cl)S(=O)C2=C(C=CC(=C2)Cl)Cl)Cl
1.9 Isomers Smiles
C1=CC(=C(C=C1Cl)S(=O)C2=C(C=CC(=C2)Cl)Cl)Cl
2. Properties
2.1 PSA
36.28000
2.1 logP
6.33260
3. Computational chemical data
  • Molecular Weight: 340g/mol
  • Molecular Formula: C12H6Cl4OS
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.2
  • Exact Mass: 339.886397
  • Monoisotopic Mass: 337.889347
  • Complexity: 287
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 36.3
  • Heavy Atom Count: 18
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBwIABHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAYAAAAACAKAUCAwAYAAAAqAACBCAEBCAAAgDRAIiBgAAogIICKhExCAIAAggAAoiAcAAAAAAAAQABAAAIAAACAAIAABAAAAAAAAAA==
5. Realated Product Infomation