Back to Search
Molecule
2-Methoxy-4-Nitrobenzenesulfonyl Chloride
CAS: 21320-91-2 · C7H6ClNO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21320-91-2
- Molecular Formula
- C7H6ClNO5S
- Molecular Mass
- 251.65 g/mol
Identifiers
CAS Registry Number
21320-91-2
SMILES
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Cl
InChI Key
QECYXMKYZQXEHM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO5S/c1-14-6-4-5(9(10)11)2-3-7(6)15(8,12)13/h2-4H,1H3
Names and Synonyms
- 2-Methoxy-4-Nitrobenzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2-methoxy-4-nitro- Synonym
- 2-Methoxy-4-nitrobenzenesulfonyl chloride Synonym
- NSC 211731 Synonym
- 4-Nitro-2-methoxybenzenesulfonyl chloride Synonym
- 2-Methoxy-4-nitrobenzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.65 g/mol | CAS Common Chemistry |
| 251.647 g/mol | RDKit | |
| 251.637 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(OC)=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO5S/c1-14-6-4-5(9(10)11)2-3-7(6)15(8,12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QECYXMKYZQXEHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-4-nitrobenzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.50999999999999 Ų | RDKit |
| 86.51 Ų | RDKit | |
| LogP | 1.5309 | RDKit |
| Molar Refractivity | 52.68720000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 250.965520972 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 = 251.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO5S.
