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Chloramine-T Trihydrate
CAS: 7080-50-4 | C7H14ClNNaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7080-50-4
Molecular Formula:
C7H14ClNNaO5S
Molecular Mass:
282.70 g/mol
Names and Synonyms:
Chloramine-T Trihydrate
Benzenesulfonamide, N-chloro-4-methyl-, sodium salt, hydrate (1:1:3)
Sodium, (N-chloro-p-toluenesulfonamido)-, trihydrate
Benzenesulfonamide, N-chloro-4-methyl-, sodium salt, trihydrate
Tosylchloramide sodium trihydrate
Chloramine-T trihydrate
N-Chloro-p-toluenesulfonamide sodium salt trihydrate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)NCl)cc1.O.O.O.[Na]
InChI:
InChI=1S/C7H8ClNO2S.Na.3H2O/c1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h2-5,9H,1H3;;3*1H2
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 | 282.70 g/mol | CAS Common Chemistry |
| 282.701 g/mol | RDKit | |
| 282.017890508 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(NCl)C1=CC=C(C=C1)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO2S.Na.3H2O/c1-6-2-4-7(5-3-6)12(10,11)9-8;;;;/h2-5,9H,1H3;;3*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XIFMVZLWZNEDNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chloramine-T trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 140.67000000000002 Ų | RDKit |
| LogP | -1.42778 | RDKit |
| Molar Refractivity | 63.94890000000003 | RDKit |
