Back to Search
Molecule
1,1′-Thiobis[2,3,4,5,6-Pentafluorobenzene]
CAS: 1043-50-1 · C12F10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1043-50-1
- Molecular Formula
- C12F10S
- Molecular Mass
- 366.18 g/mol
Identifiers
CAS Registry Number
1043-50-1
SMILES
Fc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChI Key
ZOUZMRQINDFFOK-UHFFFAOYSA-N
InChI
InChI=1S/C12F10S/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22
Names and Synonyms
- 1,1′-Thiobis[2,3,4,5,6-Pentafluorobenzene] Systematic Name
- Benzene, 1,1′-thiobis[2,3,4,5,6-pentafluoro- Synonym
- Sulfide, bis(pentafluorophenyl) Synonym
- 1,1′-Thiobis[2,3,4,5,6-pentafluorobenzene] Synonym
- Bis(pentafluorophenyl) sulfide Synonym
- Pentafluorophenyl sulfide Synonym
- Perfluorodiphenyl sulfide Synonym
- Decafluorodiphenyl sulfide Synonym
- Bis(2,3,4,5,6-pentafluorophenyl) sulfide Synonym
- 1,2,3,4,5-Pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.18 g/mol | CAS Common Chemistry |
| 366.179 g/mol | RDKit | |
| 368.065 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C(F)=C(F)C(SC=2C(F)=C(F)C(F)=C(F)C2F)=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C12F10S/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22 | CAS Common Chemistry |
| InChI Key | InChIKey=ZOUZMRQINDFFOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87 °C | CAS Common Chemistry |
| Name | 1,1′-Thiobis[2,3,4,5,6-pentafluorobenzene] | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.228800000000001 | RDKit |
| 5.2288 | RDKit | |
| 5.27 | chempirical lib | |
| Molar Refractivity | 56.586999999999975 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 365.95610320000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Convert
Quick conversion
MW = 366.18 g/mol. Edit any field — others recompute live.
