Back to Search
Tetrabromobisphenol S
CAS: 39635-79-5 | C12H6Br4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39635-79-5
Molecular Formula:
C12H6Br4O4S
Molecular Mass:
565.86 g/mol
Names and Synonyms:
Tetrabromobisphenol S
Phenol, 4,4′-sulfonylbis[2,6-dibromo-
4,4′-Sulfonylbis[2,6-dibromophenol]
Bis(3,5-dibromo-4-hydroxyphenyl) sulfone
3,3′,5,5′-Tetrabromobisphenol S
4,4′-Dihydroxy-3,5,3′,5′-tetrabromodiphenyl sulfone
Tetrabromobisphenol S
3,5,3′,5′-Tetrabromobisphenol S
Bis(4-hydroxy-3,5-dibromophenyl) sulfone
Flame Cut 160R
FG 400S
EB 400S
NFPP
FR 640
2,6-Dibromo-4-(3,5-dibromo-4-hydroxyphenyl)sulfonylphenol
Identifiers:
SMILES:
O=S(=O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 565.86 g/mol | CAS Common Chemistry |
| 565.8590000000002 g/mol | RDKit | |
| 561.672028072 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC(Br)=C(O)C(Br)=C1)C2=CC(Br)=C(O)C(Br)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6Br4O4S/c13-7-1-5(2-8(14)11(7)17)21(19,20)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H | CAS Common Chemistry |
| InChI Key | InChIKey=JHJUYGMZIWDHMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrabromobisphenol S | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | 4.980600000000003 | RDKit |
| Molar Refractivity | 92.46540000000002 | RDKit |
