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Molecule
Thorin (Chemistry)
CAS: 3688-92-4 · C16H13AsN2Na2O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3688-92-4
- Molecular Formula
- C16H13AsN2Na2O10S2
- Molecular Mass
- 578.32 g/mol
Identifiers
CAS Registry Number
3688-92-4
SMILES
O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1.[Na].[Na]
InChI Key
PLFZMHNLPSARON-UHFFFAOYSA-N
InChI
InChI=1S/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);;
Names and Synonyms
- Thorin (Chemistry) Common Name
- 2,7-Naphthalenedisulfonic acid, 4-[2-(2-arsonophenyl)diazenyl]-3-hydroxy-, sodium salt (1:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 4-[(o-arsonophenyl)azo]-3-hydroxy-, disodium salt Synonym
- 2,7-Naphthalenedisulfonic acid, 4-[(2-arsonophenyl)azo]-3-hydroxy-, disodium salt Synonym
- Thoronol Synonym
- Thorin Synonym
- Thorin I Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.32 g/mol | CAS Common Chemistry |
| 578.3200000000002 g/mol | RDKit | |
| 580.322 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thorin_(chemistry) | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=2C(C1)=CC(=C(O)C2N=NC=3C=CC=CC3[As](=O)(O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H13AsN2O10S2.2Na/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23;;/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29);; | CAS Common Chemistry |
| InChI Key | InChIKey=PLFZMHNLPSARON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thorin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 211.21999999999997 Ų | RDKit |
| 211.22 Ų | RDKit | |
| LogP | 0.2535999999999997 | RDKit |
| 0.2536 | RDKit | |
| Molar Refractivity | 117.88010000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 577.902296676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 578.32 g/mol. Edit any field — others recompute live.
