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Molecule
Chloramine-T Trihydrate
CAS: 7080-50-4 · C7H14ClNNaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7080-50-4
- Molecular Formula
- C7H14ClNNaO5S
- Molecular Mass
- 282.70 g/mol
Identifiers
CAS Registry Number
7080-50-4
SMILES
Cc1ccc(S(=O)(=O)NCl)cc1.O.O.O.[Na]
InChI Key
XIFMVZLWZNEDNS-UHFFFAOYSA-N
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
Names and Synonyms
- Chloramine-T Trihydrate Common Name
- Benzenesulfonamide, N-chloro-4-methyl-, sodium salt, hydrate (1:1:3) Synonym
- Sodium, (N-chloro-p-toluenesulfonamido)-, trihydrate Synonym
- Benzenesulfonamide, N-chloro-4-methyl-, sodium salt, trihydrate Synonym
- Tosylchloramide sodium trihydrate Synonym
- Chloramine-T trihydrate Synonym
- N-Chloro-p-toluenesulfonamide sodium salt trihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.70 g/mol | CAS Common Chemistry |
| 282.701 g/mol | RDKit | |
| 283.699 g/mol | chempirical lib | |
| 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 |
| 140.67 Ų | RDKit | |
| LogP | -1.42778 | RDKit |
| -1.4278 | RDKit | |
| Molar Refractivity | 63.94890000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 282.017890508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 282.70 g/mol. Edit any field — others recompute live.
