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4-(Difluoromethoxy)Benzenesulfonamide
CAS: 874781-09-6 | C7H7F2NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
874781-09-6
Molecular Formula:
C7H7F2NO3S
Molecular Mass:
223.20 g/mol
Names and Synonyms:
4-(Difluoromethoxy)Benzenesulfonamide
Benzenesulfonamide, 4-(difluoromethoxy)-
4-(Difluoromethoxy)benzenesulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(OC(F)F)cc1
InChI:
InChI=1S/C7H7F2NO3S/c8-7(9)13-5-1-3-6(4-2-5)14(10,11)12/h1-4,7H,(H2,10,11,12)
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 | 223.20 g/mol | CAS Common Chemistry |
| 223.19999999999996 g/mol | RDKit | |
| 223.011470524 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(OC(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7F2NO3S/c8-7(9)13-5-1-3-6(4-2-5)14(10,11)12/h1-4,7H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BBBQHNZWCPUJNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Difluoromethoxy)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | 0.9354000000000001 | RDKit |
| Molar Refractivity | 44.44720000000002 | RDKit |
