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Molecule
2,4-Dinitrobenzenesulfonyl Chloride
CAS: 1656-44-6 · C6H3ClN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1656-44-6
- Molecular Formula
- C6H3ClN2O6S
- Molecular Mass
- 266.62 g/mol
Identifiers
CAS Registry Number
1656-44-6
SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c([N+](=O)[O-])c1
InChI Key
SSFSNKZUKDBPIT-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
Names and Synonyms
- 2,4-Dinitrobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2,4-dinitro- Synonym
- 2,4-Dinitrobenzenesulfonyl chloride Synonym
- 2,4-Dinitrophenylsulfonyl chloride Synonym
- 2,4-Dinitrobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.62 g/mol | CAS Common Chemistry |
| 266.61799999999994 g/mol | RDKit | |
| 266.618 g/mol | RDKit | |
| 266.608 g/mol | chempirical lib | |
| Boiling Point | 60-80 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=C(C(=C1)N(=O)=O)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SSFSNKZUKDBPIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101-102 °C | CAS Common Chemistry |
| Name | 2,4-Dinitrobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.42000000000002 Ų | RDKit |
| 120.42 Ų | RDKit | |
| LogP | 1.4305 | RDKit |
| Molar Refractivity | 52.78960000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.940034496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 266.62 g/mol. Edit any field — others recompute live.
