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Methyl 3-[[(2-Methoxy-2-Oxoethyl)Amino]Sulfonyl]-2-Thiophenecarboxylate
CAS: 106820-63-7 | C9H11NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106820-63-7
Molecular Formula:
C9H11NO6S2
Molecular Mass:
293.32 g/mol
Names and Synonyms:
Methyl 3-[[(2-Methoxy-2-Oxoethyl)Amino]Sulfonyl]-2-Thiophenecarboxylate
2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester
Methyl 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-2-thiophenecarboxylate
Methyl 3-(methoxycarbonylmethylsulfamoyl)-thiophene-2-carboxylate
Identifiers:
SMILES:
COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC
InChI:
InChI=1S/C9H11NO6S2/c1-15-7(11)5-10-18(13,14)6-3-4-17-8(6)9(12)16-2/h3-4,10H,5H2,1-2H3
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 | 293.32 g/mol | CAS Common Chemistry |
| 293.32200000000006 g/mol | RDKit | |
| 293.002779072 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1SC=CC1S(=O)(=O)NCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO6S2/c1-15-7(11)5-10-18(13,14)6-3-4-17-8(6)9(12)16-2/h3-4,10H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUTKKTKUSGIBPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-2-thiophenecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.77 Ų | RDKit |
| LogP | -0.014000000000000234 | RDKit |
| Molar Refractivity | 62.86300000000002 | RDKit |
