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Benzoic Acid, 2-[(Aminosulfonyl)Methyl]-, Methyl Ester
CAS: 112941-26-1 | C9H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112941-26-1
Molecular Formula:
C9H11NO4S
Molecular Mass:
229.26 g/mol
Names and Synonyms:
Benzoic Acid, 2-[(Aminosulfonyl)Methyl]-, Methyl Ester
Benzoic acid, 2-[(aminosulfonyl)methyl]-, methyl ester
Methyl 2-[(aminosulfonyl)methyl]benzoate
2-(Methoxycarbonyl)benzylsulfonamide
[2-(Methoxycarbonyl)phenyl]methanesulfonamide
Methyl 2-(sulfamoylmethyl)benzoate
Identifiers:
SMILES:
COC(=O)c1ccccc1CS(N)(=O)=O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.26 g/mol | CAS Common Chemistry |
| 229.25699999999995 g/mol | RDKit | |
| 229.040878832 g/mol | RDKit | |
| 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 |
| LogP | 0.26170000000000015 | RDKit |
| Molar Refractivity | 54.59270000000002 | RDKit |
