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Molecule
Acetic Acid, 2-(Phenylsulfonyl)-, Ethyl Ester
CAS: 7605-30-3 · C10H12O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7605-30-3
- Molecular Formula
- C10H12O4S
- Molecular Mass
- 228.27 g/mol
Identifiers
CAS Registry Number
7605-30-3
SMILES
CCOC(=O)CS(=O)(=O)c1ccccc1
InChI Key
NJBWORPRIRNTLH-UHFFFAOYSA-N
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
Names and Synonyms
- Acetic Acid, 2-(Phenylsulfonyl)-, Ethyl Ester Systematic Name
- Acetic acid, 2-(phenylsulfonyl)-, ethyl ester Synonym
- Acetic acid, (phenylsulfonyl)-, ethyl ester Synonym
- Ethyl phenylsulfonylacetate Synonym
- Ethyl benzenesulfonylacetate Synonym
- (Phenylsulfonyl)acetic acid ethyl ester Synonym
- Ethyl 2-(phenylsulfonyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.27 g/mol | CAS Common Chemistry |
| 228.269 g/mol | RDKit | |
| 228.262 g/mol | chempirical lib | |
| 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 |
| 60.44 Ų | RDKit | |
| LogP | 1.0234 | RDKit |
| Molar Refractivity | 55.127800000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 228.045629864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 228.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4S.
