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Molecule
Benzoic Acid, 2-[(Aminosulfonyl)Methyl]-, Methyl Ester
CAS: 112941-26-1 · C9H11NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112941-26-1
- Molecular Formula
- C9H11NO4S
- Molecular Mass
- 229.26 g/mol
Identifiers
CAS Registry Number
112941-26-1
SMILES
COC(=O)c1ccccc1CS(N)(=O)=O
InChI Key
DBOUFTHAEAVMJC-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
Names and Synonyms
- Benzoic Acid, 2-[(Aminosulfonyl)Methyl]-, Methyl Ester Systematic Name
- Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester Synonym
- Methyl 2-[(aminosulfonyl)methyl]benzoate Synonym
- 2-(Methoxycarbonyl)benzylsulfonamide Synonym
- [2-(Methoxycarbonyl)phenyl]methanesulfonamide Synonym
- Methyl 2-(sulfamoylmethyl)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.26 g/mol | CAS Common Chemistry |
| 229.25699999999995 g/mol | RDKit | |
| 229.257 g/mol | RDKit | |
| 229.25 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1CS(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DBOUFTHAEAVMJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.46000000000001 Ų | RDKit |
| 86.46 Ų | RDKit | |
| LogP | 0.26170000000000015 | RDKit |
| 0.2617 | RDKit | |
| Molar Refractivity | 54.59270000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 229.040878832 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 = 229.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO4S.
