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2-Methoxy-5-(2-Oxopropyl)Benzenesulfonamide
CAS: 116091-63-5 | C10H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116091-63-5
Molecular Formula:
C10H13NO4S
Molecular Mass:
243.28 g/mol
Names and Synonyms:
2-Methoxy-5-(2-Oxopropyl)Benzenesulfonamide
Benzenesulfonamide, 2-methoxy-5-(2-oxopropyl)-
2-Methoxy-5-(2-oxopropyl)benzenesulfonamide
5-Acetonyl-2-methoxybenzenesulfonamide
Identifiers:
SMILES:
COc1ccc(CC(C)=O)cc1S(N)(=O)=O
InChI:
InChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14)
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 |
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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 | 243.28 g/mol | CAS Common Chemistry |
| 243.284 g/mol | RDKit | |
| 243.056528896 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CC1=CC=C(OC)C(=C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MQQJFLHZXQRKKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-5-(2-oxopropyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.46000000000001 Ų | RDKit |
| LogP | 0.4741000000000001 | RDKit |
| Molar Refractivity | 58.75220000000002 | RDKit |
