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