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Molecule
2,5-Dimethoxybenzenesulfonamide
CAS: 19116-90-6 · C8H11NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19116-90-6
- Molecular Formula
- C8H11NO4S
- Molecular Mass
- 217.25 g/mol
Identifiers
CAS Registry Number
19116-90-6
SMILES
COc1ccc(OC)c(S(N)(=O)=O)c1
InChI Key
MMHMYFWOECSGDR-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,5-Dimethoxybenzenesulfonamide Systematic Name
- Benzenesulfonamide, 2,5-dimethoxy- Synonym
- 2,5-Dimethoxybenzenesulfonamide Synonym
- 2,5-Dimethoxybenzene-1-sulfonamide Synonym
- 2,5-Dimethoxy-benzenesulfonic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=S(=O)(N)C1=CC(OC)=CC=C1OC | CAS Common Chemistry |
| Molecular Mass | 217.25 g/mol | CAS Common Chemistry |
| 217.24599999999998 g/mol | RDKit | |
| 217.246 g/mol | RDKit | |
| 217.239 g/mol | chempirical lib | |
| 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 |
| 0.3512 | RDKit | |
| Molar Refractivity | 50.91920000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 217.040878832 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 = 217.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO4S.
