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Molecule
Bis(2,3,4,5,6-Pentachlorophenyl) Disulfide
CAS: 22441-21-0 · C12Cl10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22441-21-0
- Molecular Formula
- C12Cl10S2
- Molecular Mass
- 562.80 g/mol
Identifiers
CAS Registry Number
22441-21-0
SMILES
Clc1c(Cl)c(Cl)c(SSc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl
InChI Key
LSVXAQMPXJUTBV-UHFFFAOYSA-N
InChI
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
Names and Synonyms
- Bis(2,3,4,5,6-Pentachlorophenyl) Disulfide Systematic Name
- Disulfide, bis(2,3,4,5,6-pentachlorophenyl) Synonym
- Disulfide, bis(pentachlorophenyl) Synonym
- Bis(2,3,4,5,6-pentachlorophenyl) disulfide Synonym
- Bis(pentachlorophenyl) disulfide Synonym
- Perchlorodiphenyl disulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 562.80 g/mol | CAS Common Chemistry |
| 562.7960000000002 g/mol | RDKit | |
| 562.796 g/mol | RDKit | |
| 564.645 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C(Cl)=C(Cl)C(SSC=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl)=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LSVXAQMPXJUTBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237 °C | CAS Common Chemistry |
| Name | Bis(2,3,4,5,6-pentachlorophenyl) disulfide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.02 | RDKit |
| Molar Refractivity | 114.698 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 557.6326687999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 562.80 g/mol. Edit any field — others recompute live.
