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Molecule
Tetrabromobisphenol S
CAS: 39635-79-5 · C12H6Br4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39635-79-5
- Molecular Formula
- C12H6Br4O4S
- Molecular Mass
- 565.86 g/mol
Identifiers
CAS Registry Number
39635-79-5
SMILES
O=S(=O)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChI Key
JHJUYGMZIWDHMO-UHFFFAOYSA-N
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
Names and Synonyms
- Tetrabromobisphenol S Synonym
- Phenol, 4,4′-sulfonylbis[2,6-dibromo- Synonym
- 4,4′-Sulfonylbis[2,6-dibromophenol] Synonym
- Bis(3,5-dibromo-4-hydroxyphenyl) sulfone Synonym
- 3,3′,5,5′-Tetrabromobisphenol S Synonym
- 4,4′-Dihydroxy-3,5,3′,5′-tetrabromodiphenyl sulfone Synonym
- Tetrabromobisphenol S Synonym
- 3,5,3′,5′-Tetrabromobisphenol S Synonym
- Bis(4-hydroxy-3,5-dibromophenyl) sulfone Synonym
- Flame Cut 160R Synonym
- FG 400S Synonym
- EB 400S Synonym
- NFPP Synonym
- FR 640 Synonym
- 2,6-Dibromo-4-(3,5-dibromo-4-hydroxyphenyl)sulfonylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 565.86 g/mol | CAS Common Chemistry |
| 565.8590000000002 g/mol | RDKit | |
| 565.859 g/mol | RDKit | |
| 565.852 g/mol | chempirical lib | |
| 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 |
| 74.6 Ų | RDKit | |
| LogP | 4.980600000000003 | RDKit |
| 4.9806 | RDKit | |
| 4.77 | chempirical lib | |
| Molar Refractivity | 92.46540000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 561.672028072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 565.86 g/mol. Edit any field — others recompute live.
