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Molecule
Benzenesulfonic Acid, 3-Nitro-, Sodium Salt (1:1)
CAS: 127-68-4 · C6H5NNaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-68-4
- Molecular Formula
- C6H5NNaO5S
- Molecular Mass
- 226.17 g/mol
Identifiers
CAS Registry Number
127-68-4
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[Na]
InChI Key
AIRRELHUAAZTTL-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);
Names and Synonyms
- Benzenesulfonic Acid, 3-Nitro-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 3-nitro-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, m-nitro-, sodium salt Synonym
- Benzenesulfonic acid, 3-nitro-, sodium salt Synonym
- Nitrol S Synonym
- Nacan Synonym
- Sodium m-nitrobenzenesulfonate Synonym
- Sodium 3-nitrobenzenesulfonate Synonym
- m-Nitrobenzenesulfonic acid sodium salt Synonym
- Ludigol Synonym
- 3-Nitrobenzenesulfonic acid sodium salt Synonym
- m-Nitrobenzenesulfonic acid sodium salt Synonym
- Sodium m-nitrobenzenesulfonate Synonym
- Sodium 3-nitrophenylsulfonate Synonym
- Register liquid Synonym
- Resist S Synonym
- Fangranyan S Synonym
- Resist salt L Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.17 g/mol | CAS Common Chemistry |
| 226.165 g/mol | RDKit | |
| 227.166 g/mol | chempirical lib | |
| Boiling Point | 217.5 °C | CAS Common Chemistry |
| Canonical SMILES | [Na].O=N(=O)C1=CC=CC(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=AIRRELHUAAZTTL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.3 °C | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 3-nitro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.51 Ų | RDKit |
| LogP | 0.46070000000000005 | RDKit |
| 0.4607 | RDKit | |
| Molar Refractivity | 48.66500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.97861254 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 226.17 g/mol. Edit any field — others recompute live.
