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Molecule
Bromopyrogallol Red
CAS: 16574-43-9 · C19H10Br2O8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16574-43-9
- Molecular Formula
- C19H10Br2O8S
- Molecular Mass
- 558.16 g/mol
Identifiers
CAS Registry Number
16574-43-9
SMILES
O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O
InChI Key
QFXYYBXMARTXHI-UHFFFAOYSA-N
InChI
InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H
Names and Synonyms
- Bromopyrogallol Red Common Name
- Spiro[3H-2,1-benzoxathiole-3,9′-[9H]xanthene]-3′,4′,5′,6′-tetrol, 2′,7′-dibromo-, 1,1-dioxide Synonym
- Bromopyrogallol red Synonym
- Spiro[3H-2,1-benzoxathiole-3,9′-xanthene]-3′,4′,5′,6′-tetrol, 2′,7′-dibromo-, 1,1-dioxide Synonym
- Pyrogallol bromine red Synonym
- Brompyrogallol Red Synonym
- NSC 315537 Synonym
- 2′,7′-Dibromo-3′,4′,5′,6′-tetrahydroxyspiro[benzo[c][1,2]oxathiole-3,9′-xanthene] 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.16 g/mol | CAS Common Chemistry |
| 558.1560000000003 g/mol | RDKit | |
| 558.156 g/mol | RDKit | |
| 558.149 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromopyrogallol_red | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC2(C=3C=CC=CC31)C4=CC(Br)=C(O)C(O)=C4OC5=C(O)C(O)=C(Br)C=C52 | CAS Common Chemistry |
| InChI | InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H | CAS Common Chemistry |
| InChI Key | InChIKey=QFXYYBXMARTXHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromopyrogallol red | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 133.52 Ų | RDKit |
| LogP | 4.150500000000004 | RDKit |
| 4.1505 | RDKit | |
| Molar Refractivity | 109.612 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 555.84631248 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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120
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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.
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MW = 558.16 g/mol. Edit any field — others recompute live.
