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1-(Phenylsulfonyl)-1H-Pyrrole
CAS: 16851-82-4 | C10H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16851-82-4
Molecular Formula:
C10H9NO2S
Molecular Mass:
207.25 g/mol
Names and Synonyms:
1-(Phenylsulfonyl)-1H-Pyrrole
1H-Pyrrole, 1-(phenylsulfonyl)-
Pyrrole, 1-(phenylsulfonyl)-
1-(Phenylsulfonyl)-1H-pyrrole
N-Phenylsulfonylpyrrole
N-(Benzenesulfonyl)pyrrole
1-(Phenylsulfonyl)pyrrole
1-(Benzenesulfonyl)-1H-pyrrole
NSC 102019
Identifiers:
SMILES:
O=S(=O)(c1ccccc1)n1cccc1
InChI:
InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
Key Properties
Melting Point
88-89 °C @ Solvent: Isopropanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 207.25 g/mol | CAS Common Chemistry |
| 207.254 g/mol | RDKit | |
| 207.035399528 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)N2C=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=PPPXRIUHKCOOMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 1-(Phenylsulfonyl)-1H-pyrrole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.07 Ų | RDKit |
| LogP | 1.7251 | RDKit |
| Molar Refractivity | 53.45780000000003 | RDKit |
