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Molecule
Sodium 1-Amino-4-Bromoanthraquinone-2-Sulfonate
CAS: 6258-06-6 · C14H8BrNNaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6258-06-6
- Molecular Formula
- C14H8BrNNaO5S
- Molecular Mass
- 405.18 g/mol
Identifiers
CAS Registry Number
6258-06-6
SMILES
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na]
InChI Key
JEPVBIMOJDNAAK-UHFFFAOYSA-N
InChI
InChI=1S/C14H8BrNO5S.Na/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18;/h1-5H,16H2,(H,19,20,21);
Names and Synonyms
- Sodium 1-Amino-4-Bromoanthraquinone-2-Sulfonate Synonym
- 2-Anthracenesulfonic acid, 1-amino-4-bromo-9,10-dihydro-9,10-dioxo-, sodium salt (1:1) Synonym
- 2-Anthracenesulfonic acid, 1-amino-4-bromo-9,10-dihydro-9,10-dioxo-, monosodium salt Synonym
- 2-Anthracenesulfonic acid, 1-amino-4-bromo-9,10-dihydro-9,10-dioxo-, sodium salt Synonym
- 2-Anthraquinonesulfonic acid, 1-amino-4-bromo-, sodium salt Synonym
- Sodium 1-amino-4-bromoanthraquinone-2-sulfonate Synonym
- 1-Amino-4-bromoanthraquinone-2-sulfonic acid sodium salt Synonym
- 1-Amino-4-bromoanthraquinone-2-sodium sulfonate Synonym
- Bromaminic acid sodium salt Synonym
- Bromamine acid sodium salt Synonym
- 1-Amino-4-bromo-2-sodiosulfoanthraquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.18 g/mol | CAS Common Chemistry |
| 405.18100000000015 g/mol | RDKit | |
| 405.181 g/mol | RDKit | |
| 406.182 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(Br)=C13)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8BrNO5S.Na/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18;/h1-5H,16H2,(H,19,20,21); | CAS Common Chemistry |
| InChI Key | InChIKey=JEPVBIMOJDNAAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1-amino-4-bromoanthraquinone-2-sulfonate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 114.53 Ų | RDKit |
| LogP | 1.6726000000000003 | RDKit |
| 1.6726 | RDKit | |
| Molar Refractivity | 87.43000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 403.920424736 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 |
|---|
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 = 405.18 g/mol. Edit any field — others recompute live.
