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Molecule
Pmsf
CAS: 329-98-6 · C7H7FO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 329-98-6
- Molecular Formula
- C7H7FO2S
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
329-98-6
SMILES
O=S(=O)(F)Cc1ccccc1
InChI Key
YBYRMVIVWMBXKQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
Names and Synonyms
- Pmsf Common Name
- Benzenemethanesulfonyl fluoride Synonym
- α-Toluenesulfonyl fluoride Synonym
- Phenylmethanesulfonyl fluoride Synonym
- Phenylmethylsulfonyl fluoride Synonym
- PMSF Synonym
- NSC 88499 Synonym
- Benzylsulfonyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.19600000000003 g/mol | RDKit | |
| 174.196 g/mol | RDKit | |
| 174.189 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/PMSF | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(F)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YBYRMVIVWMBXKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethylsulfonyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.4859000000000002 | RDKit |
| 1.4859 | RDKit | |
| Molar Refractivity | 40.17380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 174.015078684 g/mol | RDKit |
| Boiling Point | 146.2 °C @ 83 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FO2S.
