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Molecule
4-(Difluoromethoxy)Benzenesulfonamide
CAS: 874781-09-6 · C7H7F2NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874781-09-6
- Molecular Formula
- C7H7F2NO3S
- Molecular Mass
- 223.20 g/mol
Identifiers
CAS Registry Number
874781-09-6
SMILES
NS(=O)(=O)c1ccc(OC(F)F)cc1
InChI Key
BBBQHNZWCPUJNW-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Difluoromethoxy)Benzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-(difluoromethoxy)- Synonym
- 4-(Difluoromethoxy)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.20 g/mol | CAS Common Chemistry |
| 223.19999999999996 g/mol | RDKit | |
| 223.2 g/mol | RDKit | |
| 223.193 g/mol | chempirical lib | |
| 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 |
| 0.9354 | RDKit | |
| Molar Refractivity | 44.44720000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 223.011470524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 223.20 g/mol. Edit any field — others recompute live.
