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Molecule
1-[[(4-Nitrophenyl)Methyl]Sulfonyl]Pyrrolidine
CAS: 340041-91-0 · C11H14N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 340041-91-0
- Molecular Formula
- C11H14N2O4S
- Molecular Mass
- 270.31 g/mol
Identifiers
CAS Registry Number
340041-91-0
SMILES
O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCC2)cc1
InChI Key
RCEYIHLMZBWOJK-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N2O4S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12/h3-6H,1-2,7-9H2
Names and Synonyms
- 1-[[(4-Nitrophenyl)Methyl]Sulfonyl]Pyrrolidine Systematic Name
- Pyrrolidine, 1-[[(4-nitrophenyl)methyl]sulfonyl]- Synonym
- 1-[[(4-Nitrophenyl)methyl]sulfonyl]pyrrolidine Synonym
- 1-((4-Nitrobenzyl)sulfonyl)pyrrolidine Synonym
- 1-(4-Nitrophenylmethanesulfonyl)pyrrolidine Synonym
- 1-[(4-Nitrophenyl)methanesulfonyl]pyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.31 g/mol | CAS Common Chemistry |
| 270.30999999999995 g/mol | RDKit | |
| 270.303 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CS(=O)(=O)N2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O4S/c14-13(15)11-5-3-10(4-6-11)9-18(16,17)12-7-1-2-8-12/h3-6H,1-2,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RCEYIHLMZBWOJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[[(4-Nitrophenyl)methyl]sulfonyl]pyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.52 Ų | RDKit |
| LogP | 1.5204 | RDKit |
| 1.46 | chempirical lib | |
| Molar Refractivity | 66.52720000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 270.06742792800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 270.31 g/mol. Edit any field — others recompute live.
