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Molecule
5-(Aminosulfonyl)-2,3-Dimethoxybenzoic Acid
CAS: 66644-80-2 · C9H11NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66644-80-2
- Molecular Formula
- C9H11NO6S
- Molecular Mass
- 261.25 g/mol
Identifiers
CAS Registry Number
66644-80-2
SMILES
COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC
InChI Key
YEVQOPOKMKTXMD-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
Names and Synonyms
- 5-(Aminosulfonyl)-2,3-Dimethoxybenzoic Acid Synonym
- Benzoic acid, 5-(aminosulfonyl)-2,3-dimethoxy- Synonym
- 5-(Aminosulfonyl)-2,3-dimethoxybenzoic acid Synonym
- 2,3-Dimethoxy-5-sulfamoylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.25 g/mol | CAS Common Chemistry |
| 261.255 g/mol | RDKit | |
| 261.248 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(=CC(OC)=C1OC)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO6S/c1-15-7-4-5(17(10,13)14)3-6(9(11)12)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H2,10,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YEVQOPOKMKTXMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Aminosulfonyl)-2,3-dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 115.92000000000002 Ų | RDKit |
| 115.92 Ų | RDKit | |
| LogP | 0.04939999999999961 | RDKit |
| 0.0494 | RDKit | |
| Molar Refractivity | 57.87850000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 261.03070807200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 261.25 g/mol. Edit any field — others recompute live.
