Back to Search
Molecule
2-Nitrobenzenesulfonyl Chloride
CAS: 1694-92-4 · C6H4ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1694-92-4
- Molecular Formula
- C6H4ClNO4S
- Molecular Mass
- 221.62 g/mol
Identifiers
CAS Registry Number
1694-92-4
SMILES
O=[N+]([O-])c1ccccc1S(=O)(=O)Cl
InChI Key
WPHUUIODWRNJLO-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H
Names and Synonyms
- 2-Nitrobenzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 2-nitro- Synonym
- Benzenesulfonyl chloride, o-nitro- Synonym
- 2-Nitrobenzenesulfonyl chloride Synonym
- o-Nitrobenzenesulfonyl chloride Synonym
- o-Nitrophenylsulfonyl chloride Synonym
- 2-Nitrophenylsulfonyl chloride Synonym
- NSC 12991 Synonym
- 2-Nitrobenzene-1-sulfonyl chloride Synonym
- o-Nosyl chloride Synonym
- 2-Nitro-phenyl-sulphonyl chloride Synonym
- 1-(Chlorosulfonyl)-2-nitrobenzene Synonym
- 2-Nitrobenzenesulphonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.62 g/mol | CAS Common Chemistry |
| 221.62099999999995 g/mol | RDKit | |
| 221.621 g/mol | RDKit | |
| 221.611 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WPHUUIODWRNJLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 2-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...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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
Convert
Quick conversion
MW = 221.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClNO4S.
