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Molecule
2-Phthalimidoethanesulfonyl Chloride
CAS: 4403-36-5 · C10H8ClNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4403-36-5
- Molecular Formula
- C10H8ClNO4S
- Molecular Mass
- 273.70 g/mol
Identifiers
CAS Registry Number
4403-36-5
SMILES
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl
InChI Key
HCPVYBCAYPMANM-UHFFFAOYSA-N
InChI
InChI=1S/C10H8ClNO4S/c11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
Names and Synonyms
- 2-Phthalimidoethanesulfonyl Chloride Synonym
- 2H-Isoindole-2-ethanesulfonyl chloride, 1,3-dihydro-1,3-dioxo- Synonym
- 2-Isoindolineethanesulfonyl chloride, 1,3-dioxo- Synonym
- 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-ethanesulfonyl chloride Synonym
- 2-Phthalimidoethanesulfonyl chloride Synonym
- 2-Phthalimidoethylsulfonyl chloride Synonym
- NSC 210785 Synonym
- NSC 218453 Synonym
- 2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethanesulfonyl chloride Synonym
- 2-(1,3-Dioxoisoindolin-2-yl)ethanesulfonyl chloride Synonym
- 2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethan-1-sulfonyl chloride Synonym
- 2-(1,3-Dioxoisoindol-2-yl)ethanesulfonyl chloride Synonym
- 2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.70 g/mol | CAS Common Chemistry |
| 273.69699999999995 g/mol | RDKit | |
| 273.697 g/mol | RDKit | |
| 273.687 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CCS(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H8ClNO4S/c11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HCPVYBCAYPMANM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157.5-158.5 °C | CAS Common Chemistry |
| Name | 2-Phthalimidoethanesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.52000000000001 Ų | RDKit |
| 71.52 Ų | RDKit | |
| LogP | 0.8512000000000001 | RDKit |
| 0.8512 | RDKit | |
| Molar Refractivity | 61.44880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 272.986256416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 273.70 g/mol. Edit any field — others recompute live.
