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Methyl 5-(Methylsulfonyl)-1H-Indole-2-Carboxylate
CAS: 205873-28-5 | C11H11NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
205873-28-5
Molecular Formula:
C11H11NO4S
Molecular Mass:
253.28 g/mol
Names and Synonyms:
Methyl 5-(Methylsulfonyl)-1H-Indole-2-Carboxylate
1H-Indole-2-carboxylic acid, 5-(methylsulfonyl)-, methyl ester
5-(Methanesulfonyl)-1H-indole-2-carboxylic acid methyl ester
Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate
Identifiers:
SMILES:
COC(=O)c1cc2cc(S(C)(=O)=O)ccc2[nH]1
InChI:
InChI=1S/C11H11NO4S/c1-16-11(13)10-6-7-5-8(17(2,14)15)3-4-9(7)12-10/h3-6,12H,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 | 253.28 g/mol | CAS Common Chemistry |
| 253.279 g/mol | RDKit | |
| 253.040878832 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=2C=C(C=CC2N1)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4S/c1-16-11(13)10-6-7-5-8(17(2,14)15)3-4-9(7)12-10/h3-6,12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVOKZHQKGPZQFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.23 Ų | RDKit |
| LogP | 1.3579999999999999 | RDKit |
| Molar Refractivity | 62.74800000000002 | RDKit |
