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Acetic Acid, 2-(Phenylsulfonyl)-, Ethyl Ester
CAS: 7605-30-3 | C10H12O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7605-30-3
Molecular Formula:
C10H12O4S
Molecular Mass:
228.27 g/mol
Names and Synonyms:
Acetic Acid, 2-(Phenylsulfonyl)-, Ethyl Ester
Acetic acid, 2-(phenylsulfonyl)-, ethyl ester
Acetic acid, (phenylsulfonyl)-, ethyl ester
Ethyl phenylsulfonylacetate
Ethyl benzenesulfonylacetate
(Phenylsulfonyl)acetic acid ethyl ester
Ethyl 2-(phenylsulfonyl)acetate
Identifiers:
SMILES:
CCOC(=O)CS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C10H12O4S/c1-2-14-10(11)8-15(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Key Properties
Melting Point
42.5-43.5 °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 | 228.27 g/mol | CAS Common Chemistry |
| 228.269 g/mol | RDKit | |
| 228.045629864 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CS(=O)(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4S/c1-2-14-10(11)8-15(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJBWORPRIRNTLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.5-43.5 °C | CAS Common Chemistry |
| Name | Acetic acid, 2-(phenylsulfonyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | 1.0234 | RDKit |
| Molar Refractivity | 55.127800000000036 | RDKit |
