Back to Search
5-(2-Fluorophenyl)-1-(3-Pyridinylsulfonyl)-1H-Pyrrole-3-Carboxaldehyde
CAS: 881677-11-8 | C16H11FN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
881677-11-8
Molecular Formula:
C16H11FN2O3S
Molecular Mass:
330.34 g/mol
Names and Synonyms:
5-(2-Fluorophenyl)-1-(3-Pyridinylsulfonyl)-1H-Pyrrole-3-Carboxaldehyde
1H-Pyrrole-3-carboxaldehyde, 5-(2-fluorophenyl)-1-(3-pyridinylsulfonyl)-
5-(2-Fluorophenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-carboxaldehyde
5-(2-Fluorophenyl)-1-[(pyridin-3-yl)sulfonyl]-1H-pyrrole-3-carboxaldehyde
Identifiers:
SMILES:
O=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
InChI:
InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H
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 | 330.34 g/mol | CAS Common Chemistry |
| 330.047441432 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(C=2C=CC=CC2F)N(C1)S(=O)(=O)C=3C=NC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11FN2O3S/c17-15-6-2-1-5-14(15)16-8-12(11-20)10-19(16)23(21,22)13-4-3-7-18-9-13/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=IXCSYEVJOAWXRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Fluorophenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 69.03 Ų | RDKit |
| LogP | 2.7387000000000006 | RDKit |
| Molar Refractivity | 82.03430000000002 | RDKit |
