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Molecule
Benzenesulfonic Acid, 4-Amino-3-Nitro-, Sodium Salt (1:1)
CAS: 5042-33-1 · C6H6N2NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5042-33-1
- Molecular Formula
- C6H6N2NaO5S
- Molecular Mass
- 241.18 g/mol
Identifiers
CAS Registry Number
5042-33-1
SMILES
Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].[Na]
InChI Key
GJWMPULQPLRONY-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,7H2,(H,11,12,13);
Names and Synonyms
- Benzenesulfonic Acid, 4-Amino-3-Nitro-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 4-amino-3-nitro-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 4-amino-3-nitro-, monosodium salt Synonym
- Sulfanilic acid, 3-nitro-, sodium salt Synonym
- Sodium 2-nitroaniline-4-sulfonate Synonym
- Sodium 3-nitro-4-aminobenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.18 g/mol | CAS Common Chemistry |
| 242.181 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C1=CC(=CC=C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,7H2,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=GJWMPULQPLRONY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-amino-3-nitro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.53 Ų | RDKit |
| LogP | 0.04289999999999988 | RDKit |
| 0.0429 | RDKit | |
| Molar Refractivity | 53.07739999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.989511572 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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200 ppm
180
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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 = 241.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2NaO5S.
