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Molecule
3-Nitrobenzenesulfonyl Chloride
CAS: 121-51-7 · C6H4ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 121-51-7
- Molecular Formula
- C6H4ClNO4S
- Molecular Mass
- 221.62 g/mol
Identifiers
CAS Registry Number
121-51-7
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)Cl)c1
InChI Key
MWWNNNAOGWPTQY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H
Names and Synonyms
- 3-Nitrobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 3-nitro- Synonym
- Benzenesulfonyl chloride, m-nitro- Synonym
- 3-Nitrobenzenesulfonyl chloride Synonym
- m-Nitrobenzenesulfonyl chloride Synonym
- m-Nitrophenylsulfonyl chloride Synonym
- 3-Nitrophenylsulfonyl chloride Synonym
- NSC 9806 Synonym
- m-Nosyl chloride Synonym
- 3-(Chlorosulfonyl)nitrobenzene Synonym
- 3-Nitrobenzene-1-sulfonyl chloride Synonym
- (3-Nitro)-phenyl-sulphonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.62 g/mol | CAS Common Chemistry |
| 221.62099999999998 g/mol | RDKit | |
| 221.621 g/mol | RDKit | |
| 221.611 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=MWWNNNAOGWPTQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.28 Ų | RDKit |
| LogP | 1.5223 | RDKit |
| Molar Refractivity | 46.13520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.954956288 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.
External Resources
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MW = 221.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO4S.
