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Benzenesulfonic Acid, 4-Chloro-3-Nitro-, Sodium Salt (1:1)
CAS: 17691-19-9 | C6H4ClNNaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17691-19-9
Molecular Formula:
C6H4ClNNaO5S
Molecular Mass:
260.61 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 4-Chloro-3-Nitro-, Sodium Salt (1:1)
Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1)
Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt
Sodium 4-chloro-3-nitrobenzenesulfonate
Sodium 1-chloro-2-nitrobenzene-4-sulfonate
Identifiers:
SMILES:
O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl.[Na]
InChI:
InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13);
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 | 260.61 g/mol | CAS Common Chemistry |
| 259.939640188 g/mol | RDKit | |
| Canonical SMILES | [Na].O=N(=O)C1=CC(=CC=C1Cl)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO5S.Na/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10;/h1-3H,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=IEWHXNIULUIIPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-chloro-3-nitro-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.1141 | RDKit |
| Molar Refractivity | 53.67500000000001 | RDKit |
