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Molecule
Methyl 5-(Methylsulfonyl)-1H-Indole-2-Carboxylate
CAS: 205873-28-5 · C11H11NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 205873-28-5
- Molecular Formula
- C11H11NO4S
- Molecular Mass
- 253.28 g/mol
Identifiers
CAS Registry Number
205873-28-5
SMILES
COC(=O)c1cc2cc(S(C)(=O)=O)ccc2[nH]1
InChI Key
NVOKZHQKGPZQFP-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 5-(Methylsulfonyl)-1H-Indole-2-Carboxylate Synonym
- 1H-Indole-2-carboxylic acid, 5-(methylsulfonyl)-, methyl ester Synonym
- 5-(Methanesulfonyl)-1H-indole-2-carboxylic acid methyl ester Synonym
- Methyl 5-(methylsulfonyl)-1H-indole-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.28 g/mol | CAS Common Chemistry |
| 253.279 g/mol | RDKit | |
| 253.272 g/mol | chempirical lib | |
| 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 |
| 1.358 | RDKit | |
| 1.4 | chempirical lib | |
| Molar Refractivity | 62.74800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 253.040878832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 253.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO4S.
