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2-Phthalimidoethanesulfonyl Chloride
CAS: 4403-36-5 | C10H8ClNO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4403-36-5
Molecular Formula:
C10H8ClNO4S
Molecular Mass:
273.70 g/mol
Names and Synonyms:
2-Phthalimidoethanesulfonyl Chloride
2H-Isoindole-2-ethanesulfonyl chloride, 1,3-dihydro-1,3-dioxo-
2-Isoindolineethanesulfonyl chloride, 1,3-dioxo-
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-ethanesulfonyl chloride
2-Phthalimidoethanesulfonyl chloride
2-Phthalimidoethylsulfonyl chloride
NSC 210785
NSC 218453
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethanesulfonyl chloride
2-(1,3-Dioxoisoindolin-2-yl)ethanesulfonyl chloride
2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethan-1-sulfonyl chloride
2-(1,3-Dioxoisoindol-2-yl)ethanesulfonyl chloride
2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonyl chloride
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl
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
Key Properties
Melting Point
157.5-158.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.70 g/mol | CAS Common Chemistry |
| 273.69699999999995 g/mol | RDKit | |
| 272.986256416 g/mol | RDKit | |
| 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 |
| LogP | 0.8512000000000001 | RDKit |
| Molar Refractivity | 61.44880000000002 | RDKit |
