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2,4,5-Trichlorobenzenesulfonic Acid
CAS: 6378-25-2 | C6H3Cl3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6378-25-2
Molecular Formula:
C6H3Cl3O3S
Molecular Mass:
261.51 g/mol
Names and Synonyms:
2,4,5-Trichlorobenzenesulfonic Acid
Benzenesulfonic acid, 2,4,5-trichloro-
2,4,5-Trichlorobenzenesulfonic acid
2,4,5-Trichlorobenzene-1-sulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C6H3Cl3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(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 | 261.51 g/mol | CAS Common Chemistry |
| 261.513 g/mol | RDKit | |
| 259.88684799600003 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LEDKKDPOPIKMSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5-Trichlorobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 2.8935000000000004 | RDKit |
| Molar Refractivity | 51.28660000000001 | RDKit |
