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Molecule
Benzoic Acid, 5-(Aminosulfonyl)-2-Methoxy-, Ethyl Ester
CAS: 33045-53-3 · C10H13NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33045-53-3
- Molecular Formula
- C10H13NO5S
- Molecular Mass
- 259.28 g/mol
Identifiers
CAS Registry Number
33045-53-3
SMILES
CCOC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChI Key
ZQSFLXDMGBSJKV-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO5S/c1-3-16-10(12)8-6-7(17(11,13)14)4-5-9(8)15-2/h4-6H,3H2,1-2H3,(H2,11,13,14)
Names and Synonyms
- Benzoic Acid, 5-(Aminosulfonyl)-2-Methoxy-, Ethyl Ester Systematic Name
- Benzoic acid, 5-(aminosulfonyl)-2-methoxy-, ethyl ester Synonym
- o-Anisic acid, 5-sulfamoyl-, ethyl ester Synonym
- Ethyl 2-methoxy-5-sulfonamidobenzoate Synonym
- Ethyl 2-methoxy-5-sulfamoylbenzoate Synonym
- Ethyl 5-(aminosulfonyl)-2-methoxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.28 g/mol | CAS Common Chemistry |
| 259.28299999999996 g/mol | RDKit | |
| 259.283 g/mol | RDKit | |
| 259.276 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CC(=CC=C1OC)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO5S/c1-3-16-10(12)8-6-7(17(11,13)14)4-5-9(8)15-2/h4-6H,3H2,1-2H3,(H2,11,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQSFLXDMGBSJKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | Benzoic acid, 5-(aminosulfonyl)-2-methoxy-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.69000000000001 Ų | RDKit |
| 95.69 Ų | RDKit | |
| LogP | 0.5193000000000002 | RDKit |
| 0.5193 | RDKit | |
| Molar Refractivity | 60.32370000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 259.051443516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 259.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO5S.
