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Molecule
Methyl 4-Amino-5-(Ethylsulfonyl)-2-Methoxybenzoate
CAS: 80036-89-1 · C11H15NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80036-89-1
- Molecular Formula
- C11H15NO5S
- Molecular Mass
- 273.31 g/mol
Identifiers
CAS Registry Number
80036-89-1
SMILES
CCS(=O)(=O)c1cc(C(=O)OC)c(OC)cc1N
InChI Key
BBWJVKZAKHIKRQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3
Names and Synonyms
- Methyl 4-Amino-5-(Ethylsulfonyl)-2-Methoxybenzoate Synonym
- Benzoic acid, 4-amino-5-(ethylsulfonyl)-2-methoxy-, methyl ester Synonym
- Methyl 4-amino-5-(ethylsulfonyl)-2-methoxybenzoate Synonym
- Methyl 4-amino-2-methoxy-5-ethylsulfonylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.31 g/mol | CAS Common Chemistry |
| 273.303 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=C(C(N)=CC1OC)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO5S/c1-4-18(14,15)10-5-7(11(13)17-3)9(16-2)6-8(10)12/h5-6H,4,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BBWJVKZAKHIKRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-amino-5-(ethylsulfonyl)-2-methoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.69 Ų | RDKit |
| LogP | 0.8575999999999999 | RDKit |
| 0.8576 | RDKit | |
| Molar Refractivity | 66.47270000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 273.06709358000006 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 = 273.31 g/mol. Edit any field — others recompute live.
