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Methyl 2-(Phenylsulfonyl)Acetate
CAS: 34097-60-4 | C9H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34097-60-4
Molecular Formula:
C9H10O4S
Molecular Mass:
214.24 g/mol
Names and Synonyms:
Methyl 2-(Phenylsulfonyl)Acetate
Acetic acid, 2-(phenylsulfonyl)-, methyl ester
Acetic acid, (phenylsulfonyl)-, methyl ester
Methyl 2-(phenylsulfonyl)acetate
(Methoxycarbonyl)methyl phenyl sulfone
Methyl (phenylsulfonyl)acetate
(Phenylsulfonyl)acetic acid methyl ester
Identifiers:
SMILES:
COC(=O)CS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
Key Properties
Boiling Point
130-135 °C @ Press: 0.75 Torr
CAS Common Chemistry
Melting Point
35 °C
CAS Common Chemistry
Density
1.34 g/cm³
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 | 214.24 g/mol | CAS Common Chemistry |
| 214.24200000000002 g/mol | RDKit | |
| 214.0299798 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3437 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 130-135 °C @ Press: 0.75 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CS(=O)(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLEAIFBNKPYTGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35 °C | CAS Common Chemistry |
| Name | Methyl 2-(phenylsulfonyl)acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | 0.6333000000000001 | RDKit |
| Molar Refractivity | 50.51080000000003 | RDKit |
