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Molecule
3,4-Dichlorophenylmethanesulfonyl Chloride
CAS: 85952-30-3 · C7H5Cl3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85952-30-3
- Molecular Formula
- C7H5Cl3O2S
- Molecular Mass
- 259.54 g/mol
Identifiers
CAS Registry Number
85952-30-3
SMILES
O=S(=O)(Cl)Cc1ccc(Cl)c(Cl)c1
InChI Key
DRYGYFAFCNDLEJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4H2
Names and Synonyms
- 3,4-Dichlorophenylmethanesulfonyl Chloride Systematic Name
- Benzenemethanesulfonyl chloride, 3,4-dichloro- Synonym
- 3,4-Dichlorobenzenemethanesulfonyl chloride Synonym
- 3,4-Dichlorophenylmethanesulfonyl chloride Synonym
- 1-(3,4-Dichlorophenyl)methanesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.54 g/mol | CAS Common Chemistry |
| 259.541 g/mol | RDKit | |
| 259.525 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DRYGYFAFCNDLEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | 3,4-Dichlorophenylmethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.062000000000001 | RDKit |
| 3.062 | RDKit | |
| Molar Refractivity | 54.938800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 257.90758344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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.
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MW = 259.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl3O2S.
