dichloro-(2,4-dichlorophenoxy)-sulfanylidenephosphorane
- Iupac Name：dichloro-(2,4-dichlorophenoxy)-sulfanylidene-lambda5-phosphane
- CAS No.: 38176-72-6
- Molecular Weight：295.9
- Modify Date.: 2022-11-01 15:26
1. Names and Identifiers
- 1.1 Name
- dichloro-(2,4-dichlorophenoxy)-sulfanylidenephosphorane
- 1.2 CAS No.
- 38176-72-6
- 1.3 CID
- 25111365
- 1.4 Molecular Formula
- C22H26O8 (isomer)
- 1.5 Inchi
- InChI=1S/C22H26O8/c1-27-16-9-14(10-17(11-16)28-2)4-3-13-5-7-15(8-6-13)29-22-21(26)20(25)19(24)18(12-23)30-22/h3-11,18-26H,12H2,1-2H3/b4-3+/t18-,19-,20+,21-,22-/m1/s1
- 1.6 InChIkey
- IGTFTNWJAADJKD-QCJVRXEMSA-N
- 1.7 Canonical Smiles
- COC1=CC(=CC(=C1)C=CC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC
- 1.8 Isomers Smiles
- COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC
2. Properties
- 2.1 PSA
- 51.13000
- 2.1 logP
- 5.72490
3. Computational chemical data
- Molecular Weight: 295.9g/mol
- Molecular Formula: C22H26O8
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 418.16276778
- Monoisotopic Mass: 418.16276778
- Complexity: 523
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Topological Polar Surface Area: 118
- Heavy Atom Count: 30
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAAABQAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGCIgdNyKEMRqieCClwBUPqAfA4BwOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==
5. Realated Product Infomation
![sodium chloro-N-[4,5-dichloro-2-(2,4-dichlorophenoxy)phenyl]methanesulphonamidate](https://structimg.guidechem.com/1/13/405252.png)
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