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Benzenesulfonic Acid, 2-Amino-4-Chloro-5-Methyl-, Sodium Salt (1:1)
CAS: 6627-59-4 | C7H8ClNNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6627-59-4
Molecular Formula:
C7H8ClNNaO3S
Molecular Mass:
244.66 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 2-Amino-4-Chloro-5-Methyl-, Sodium Salt (1:1)
Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, sodium salt (1:1)
Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, monosodium salt
m-Toluenesulfonic acid, 6-amino-4-chloro-, monosodium salt
Sodium 2-amino-4-chloro-5-methylbenzenesulfonate
Sodium 2-chloro-4-aminotoluene-5-sulfonate
Identifiers:
SMILES:
Cc1cc(S(=O)(=O)O)c(N)cc1Cl.[Na]
InChI:
InChI=1S/C7H8ClNO3S.Na/c1-4-2-7(13(10,11)12)6(9)3-5(4)8;/h2-3H,9H2,1H3,(H,10,11,12);
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 | 244.66 g/mol | CAS Common Chemistry |
| 244.655 g/mol | RDKit | |
| 243.981111076 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(=C(Cl)C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO3S.Na/c1-4-2-7(13(10,11)12)6(9)3-5(4)8;/h2-3H,9H2,1H3,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=OSSZFTJQTIEJDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2-amino-4-chloro-5-methyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.09652 | RDKit |
| Molar Refractivity | 56.17000000000001 | RDKit |
