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Molecule
4-Nitrobenzenemethanesulfonyl Chloride
CAS: 4025-75-6 · C7H6ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4025-75-6
- Molecular Formula
- C7H6ClNO4S
- Molecular Mass
- 235.65 g/mol
Identifiers
CAS Registry Number
4025-75-6
SMILES
O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)cc1
InChI Key
CAXRPEAFHWDFTD-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
Names and Synonyms
- 4-Nitrobenzenemethanesulfonyl Chloride Synonym
- Benzenemethanesulfonyl chloride, 4-nitro- Synonym
- α-Toluenesulfonyl chloride, p-nitro- Synonym
- 4-Nitrobenzenemethanesulfonyl chloride Synonym
- (p-Nitrophenyl)methanesulfonyl chloride Synonym
- p-Nitrobenzylsulfonyl chloride Synonym
- (4-Nitrophenyl)methanesulfonyl chloride Synonym
- p-Nitro-α-toluenesulfonyl chloride Synonym
- 4-Nitrobenzylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.65 g/mol | CAS Common Chemistry |
| 235.648 g/mol | RDKit | |
| 235.638 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CS(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CAXRPEAFHWDFTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | 4-Nitrobenzenemethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 1.6634 | RDKit |
| Molar Refractivity | 51.57320000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 234.970606352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 235.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO4S.
