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Molecule
Benzenesulfonic Acid, 3-Amino-, Sodium Salt (1:1)
CAS: 1126-34-7 · C6H7NNaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1126-34-7
- Molecular Formula
- C6H7NNaO3S
- Molecular Mass
- 196.18 g/mol
Identifiers
CAS Registry Number
1126-34-7
SMILES
Nc1cccc(S(=O)(=O)O)c1.[Na]
InChI Key
FWKVAEVXCJQSGA-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);
Names and Synonyms
- Benzenesulfonic Acid, 3-Amino-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 3-amino-, sodium salt (1:1) Synonym
- Metanilic acid, monosodium salt Synonym
- Benzenesulfonic acid, 3-amino-, monosodium salt Synonym
- Metanilic acid sodium salt Synonym
- Sodium metanilate Synonym
- Sodium m-aminobenzenesulfonate Synonym
- 1-Aminobenzene-3-sulfonic acid sodium salt Synonym
- Sodium 3-aminobenzenesulfonate Synonym
- Sodium 1-amino-3-benzenesulfonate Synonym
- 3-Aminobenzenesulfonic acid sodium salt Synonym
- 3-Aminobenzenesulfonic acid monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.18 g/mol | CAS Common Chemistry |
| 196.18300000000002 g/mol | RDKit | |
| 196.183 g/mol | RDKit | |
| 197.184 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=FWKVAEVXCJQSGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 3-amino-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 0.1347 | RDKit |
| Molar Refractivity | 46.423 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.004433364 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 196.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NNaO3S.
