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Molecule
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
Identifiers
CAS Registry Number
116091-63-5
SMILES
COc1ccc(CC(C)=O)cc1S(N)(=O)=O
InChI Key
MQQJFLHZXQRKKJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Methoxy-5-(2-Oxopropyl)Benzenesulfonamide Systematic Name
- Benzenesulfonamide, 2-methoxy-5-(2-oxopropyl)- Synonym
- 2-Methoxy-5-(2-oxopropyl)benzenesulfonamide Synonym
- 5-Acetonyl-2-methoxybenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.28 g/mol | CAS Common Chemistry |
| 243.284 g/mol | RDKit | |
| 243.277 g/mol | chempirical lib | |
| 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 |
| 86.46 Ų | RDKit | |
| LogP | 0.4741000000000001 | RDKit |
| 0.4741 | RDKit | |
| Molar Refractivity | 58.75220000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 243.056528896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 243.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO4S.
