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Molecule
1-(Phenylsulfonyl)-1H-Pyrrole
CAS: 16851-82-4 · C10H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16851-82-4
- Molecular Formula
- C10H9NO2S
- Molecular Mass
- 207.25 g/mol
Identifiers
CAS Registry Number
16851-82-4
SMILES
O=S(=O)(c1ccccc1)n1cccc1
InChI Key
PPPXRIUHKCOOMU-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2S/c12-14(13,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-9H
Names and Synonyms
- 1-(Phenylsulfonyl)-1H-Pyrrole Systematic Name
- 1H-Pyrrole, 1-(phenylsulfonyl)- Synonym
- Pyrrole, 1-(phenylsulfonyl)- Synonym
- 1-(Phenylsulfonyl)-1H-pyrrole Synonym
- N-Phenylsulfonylpyrrole Synonym
- N-(Benzenesulfonyl)pyrrole Synonym
- 1-(Phenylsulfonyl)pyrrole Synonym
- 1-(Benzenesulfonyl)-1H-pyrrole Synonym
- NSC 102019 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.25 g/mol | CAS Common Chemistry |
| 207.254 g/mol | RDKit | |
| 208.255 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| 1.71 | chempirical lib | |
| Molar Refractivity | 53.45780000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.035399528 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 207.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2S.
