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Molecule
2,4,6-Trinitrobenzenesulfonic Acid
CAS: 2508-19-2 · C6H3N3O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2508-19-2
- Molecular Formula
- C6H3N3O9S
- Molecular Mass
- 293.17 g/mol
Identifiers
CAS Registry Number
2508-19-2
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)O)c([N+](=O)[O-])c1
InChI Key
NHJVRSWLHSJWIN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)
Names and Synonyms
- 2,4,6-Trinitrobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2,4,6-trinitro- Synonym
- 2,4,6-Trinitrobenzenesulfonic acid Synonym
- Picryl sulfonic acid Synonym
- Trinitrobenzenesulfonic acid Synonym
- 2,4,6-Trinitrobenzene-1-sulfonic acid Synonym
- 2,4,6-Trinitrophenylsulfonic acid Synonym
- NSC 127994 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.17 g/mol | CAS Common Chemistry |
| 293.16900000000004 g/mol | RDKit | |
| 293.169 g/mol | RDKit | |
| 293.162 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trinitrobenzenesulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(=C(C1)N(=O)=O)S(=O)(=O)O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=NHJVRSWLHSJWIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trinitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 183.78999999999996 Ų | RDKit |
| 183.79 Ų | RDKit | |
| 201.27 Ų | chempirical lib | |
| LogP | 0.6578999999999999 | RDKit |
| 0.6579 | RDKit | |
| Molar Refractivity | 56.2198 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 292.958999676 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
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| 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.
External Resources
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MW = 293.17 g/mol. Edit any field — others recompute live.
