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Molecule
Tiron (Chemical)
CAS: 149-45-1 · C6H6Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149-45-1
- Molecular Formula
- C6H6Na2O8S2
- Molecular Mass
- 316.22 g/mol
Identifiers
CAS Registry Number
149-45-1
SMILES
O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1.[Na].[Na]
InChI Key
CQZKSRCKSMZXKF-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;
Names and Synonyms
- Tiron (Chemical) Synonym
- 1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, sodium salt (1:2) Synonym
- m-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt Synonym
- 1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt Synonym
- 1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt Synonym
- 4,5-Dihydroxy-m-benzenedisulfonic acid disodium salt Synonym
- Disodium 1,2-dihydroxybenzene-3,5-disulfonate Synonym
- SDD Synonym
- Tiferron Synonym
- Tiron Synonym
- Sodium 1,2-dihydroxy-3,5-benzenedisulfonate Synonym
- 3,5-Disulfocatechol disodium salt Synonym
- Disodium 4,5-dihydroxy-m-benzenedisulfonate Synonym
- Disodium 4,5-dihydroxybenzene-1,3-disulfonate Synonym
- Sodium pyrocatechol-3,5-disulfonate Synonym
- Disodium pyrocatechol-3,5-disulfonate Synonym
- 4,5-Dihydroxybenzene-1,3-disulfonic acid disodium salt Synonym
- WAS-21 Synonym
- Disodium catechol-3,5-disulfonate Synonym
- Disodium 4,5-dihydroxy-1,3-benzenedisulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.22 g/mol | CAS Common Chemistry |
| 316.21999999999997 g/mol | RDKit | |
| 318.222 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tiron_(chemical) | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(O)=C(O)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);; | CAS Common Chemistry |
| InChI Key | InChIKey=CQZKSRCKSMZXKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium 1,2-dihydroxybenzene-3,5-disulfonate | CAS Common Chemistry |
| Tiron (chemical) | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | -1.1703999999999999 | RDKit |
| -1.1704 | RDKit | |
| Molar Refractivity | 60.90880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 315.92994771200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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.
External Resources
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MW = 316.22 g/mol. Edit any field — others recompute live.
