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Benzoic Acid, 3-(Chlorosulfonyl)-, Methyl Ester
CAS: 63555-50-0 | C8H7ClO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63555-50-0
Molecular Formula:
C8H7ClO4S
Molecular Mass:
234.66 g/mol
Names and Synonyms:
Benzoic Acid, 3-(Chlorosulfonyl)-, Methyl Ester
Benzoic acid, 3-(chlorosulfonyl)-, methyl ester
Methyl benzoate-3-sulfonyl chloride
Methyl 3-(chlorosulfonyl)benzoate
3-(Methoxycarbonyl)benzenesulfonyl chloride
3-Methoxycarbonylphenylsulfonyl chloride
Identifiers:
SMILES:
COC(=O)c1cccc(S(=O)(=O)Cl)c1
InChI:
InChI=1S/C8H7ClO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3
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 | 234.66 g/mol | CAS Common Chemistry |
| 234.65999999999997 g/mol | RDKit | |
| 233.975357384 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=CC(=C1)S(=O)(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQIBNKUEUWGZBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-(chlorosulfonyl)-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.440000000000005 Ų | RDKit |
| LogP | 1.4006999999999998 | RDKit |
| Molar Refractivity | 50.820300000000024 | RDKit |
