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Benzenesulfonic Acid, 3-Amino-, Sodium Salt (1:1)
CAS: 1126-34-7 | C6H7NNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-34-7
Molecular Formula:
C6H7NNaO3S
Molecular Mass:
196.18 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 3-Amino-, Sodium Salt (1:1)
Benzenesulfonic acid, 3-amino-, sodium salt (1:1)
Metanilic acid, monosodium salt
Benzenesulfonic acid, 3-amino-, monosodium salt
Metanilic acid sodium salt
Sodium metanilate
Sodium m-aminobenzenesulfonate
1-Aminobenzene-3-sulfonic acid sodium salt
Sodium 3-aminobenzenesulfonate
Sodium 1-amino-3-benzenesulfonate
3-Aminobenzenesulfonic acid sodium salt
3-Aminobenzenesulfonic acid monosodium salt
Identifiers:
SMILES:
Nc1cccc(S(=O)(=O)O)c1.[Na]
InChI:
InChI=1S/C6H7NO3S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.18 g/mol | CAS Common Chemistry |
| 196.18300000000002 g/mol | RDKit | |
| 196.004433364 g/mol | RDKit | |
| 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 | RDKit |
