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Molecule
Methyl 2-(Phenylsulfonyl)Acetate
CAS: 34097-60-4 · C9H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34097-60-4
- Molecular Formula
- C9H10O4S
- Molecular Mass
- 214.24 g/mol
Identifiers
CAS Registry Number
34097-60-4
SMILES
COC(=O)CS(=O)(=O)c1ccccc1
InChI Key
NLEAIFBNKPYTGN-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4S/c1-13-9(10)7-14(11,12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
Names and Synonyms
- Methyl 2-(Phenylsulfonyl)Acetate Synonym
- Acetic acid, 2-(phenylsulfonyl)-, methyl ester Synonym
- Acetic acid, (phenylsulfonyl)-, methyl ester Synonym
- Methyl 2-(phenylsulfonyl)acetate Synonym
- (Methoxycarbonyl)methyl phenyl sulfone Synonym
- Methyl (phenylsulfonyl)acetate Synonym
- (Phenylsulfonyl)acetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.24 g/mol | CAS Common Chemistry |
| 214.24200000000002 g/mol | RDKit | |
| 214.242 g/mol | RDKit | |
| 214.235 g/mol | chempirical lib | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.3437 g/cm3 @ 20 °C | 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 |
| 60.44 Ų | RDKit | |
| LogP | 0.6333000000000001 | RDKit |
| 0.6333 | RDKit | |
| Molar Refractivity | 50.51080000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 214.0299798 g/mol | RDKit |
| Boiling Point | 130-135 °C @ 0.75 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 214.24 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O4S.
