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Molecule
5-(2-Fluorophenyl)-1-(3-Pyridinylsulfonyl)-1H-Pyrrole-3-Carboxaldehyde
CAS: 881677-11-8 · C16H11FN2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 881677-11-8
- Molecular Formula
- C16H11FN2O3S
- Molecular Mass
- 330.34 g/mol
Identifiers
CAS Registry Number
881677-11-8
SMILES
O=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
InChI Key
IXCSYEVJOAWXRH-UHFFFAOYSA-N
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
Names and Synonyms
- 5-(2-Fluorophenyl)-1-(3-Pyridinylsulfonyl)-1H-Pyrrole-3-Carboxaldehyde Systematic Name
- 1H-Pyrrole-3-carboxaldehyde, 5-(2-fluorophenyl)-1-(3-pyridinylsulfonyl)- Synonym
- 5-(2-Fluorophenyl)-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-carboxaldehyde Synonym
- 5-(2-Fluorophenyl)-1-[(pyridin-3-yl)sulfonyl]-1H-pyrrole-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.34 g/mol | CAS Common Chemistry |
| 331.341 g/mol | chempirical lib | |
| 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 |
| 4 | 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 |
| 2.7387 | RDKit | |
| Molar Refractivity | 82.03430000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 330.047441432 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 = 330.34 g/mol. Edit any field — others recompute live.
