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Molecule
2,4,5-Trichlorobenzenesulfonic Acid
CAS: 6378-25-2 · C6H3Cl3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6378-25-2
- Molecular Formula
- C6H3Cl3O3S
- Molecular Mass
- 261.51 g/mol
Identifiers
CAS Registry Number
6378-25-2
SMILES
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl
InChI Key
LEDKKDPOPIKMSZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3O3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,(H,10,11,12)
Names and Synonyms
- 2,4,5-Trichlorobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2,4,5-trichloro- Synonym
- 2,4,5-Trichlorobenzenesulfonic acid Synonym
- 2,4,5-Trichlorobenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.51 g/mol | CAS Common Chemistry |
| 261.513 g/mol | RDKit | |
| 261.497 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 2.8935000000000004 | RDKit |
| 2.8935 | RDKit | |
| 2.7 | chempirical lib | |
| Molar Refractivity | 51.28660000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 259.88684799600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 261.51 g/mol. Edit any field — others recompute live.
