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dichloro-(2,4-dichlorophenoxy)-sulfanylidenephosphorane
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
- 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 InChkey
- 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. Computed Properties
- Molecular Weight：295.9g/mol
- Molecular Formula：C22H26O8
- Compound Is Canonicalized：True
- XLogP3-AA：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==
3. Realated Product Infomation
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