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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
Names and Synonyms:
Benzenesulfonic Acid, 3-Nitro-, Sodium Salt (1:1)
Benzenesulfonic acid, 3-nitro-, sodium salt (1:1)
Benzenesulfonic acid, m-nitro-, sodium salt
Benzenesulfonic acid, 3-nitro-, sodium salt
Nitrol S
Nacan
Sodium m-nitrobenzenesulfonate
Sodium 3-nitrobenzenesulfonate
m-Nitrobenzenesulfonic acid sodium salt
Ludigol
3-Nitrobenzenesulfonic acid sodium salt
m-Nitrobenzenesulfonic acid sodium salt
Sodium m-nitrobenzenesulfonate
Sodium 3-nitrophenylsulfonate
Register liquid
Resist S
Fangranyan S
Resist salt L
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[Na]
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);
Key Properties
Boiling Point
217.5 °C
CAS Common Chemistry
Melting Point
52.3 °C
CAS Common Chemistry
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 | 226.17 g/mol | CAS Common Chemistry |
| 226.165 g/mol | RDKit | |
| 225.97861254 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.66500000000001 | RDKit |
