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2,5-Dimethoxybenzenesulfonamide
CAS: 19116-90-6 | C8H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19116-90-6
Molecular Formula:
C8H11NO4S
Molecular Mass:
217.25 g/mol
Names and Synonyms:
2,5-Dimethoxybenzenesulfonamide
Benzenesulfonamide, 2,5-dimethoxy-
2,5-Dimethoxybenzenesulfonamide
2,5-Dimethoxybenzene-1-sulfonamide
2,5-Dimethoxy-benzenesulfonic acid amide
Identifiers:
SMILES:
COc1ccc(OC)c(S(N)(=O)=O)c1
InChI:
InChI=1S/C8H11NO4S/c1-12-6-3-4-7(13-2)8(5-6)14(9,10)11/h3-5H,1-2H3,(H2,9,10,11)
Key Properties
Melting Point
47.5-48.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.25 g/mol | CAS Common Chemistry |
| 217.24599999999998 g/mol | RDKit | |
| 217.040878832 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO4S/c1-12-6-3-4-7(13-2)8(5-6)14(9,10)11/h3-5H,1-2H3,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MMHMYFWOECSGDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47.5-48.5 °C | CAS Common Chemistry |
| Name | 2,5-Dimethoxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.62 Ų | RDKit |
| LogP | 0.35120000000000007 | RDKit |
| Molar Refractivity | 50.91920000000002 | RDKit |
