Back to Search
Molecule
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
Identifiers
CAS Registry Number
63555-50-0
SMILES
COC(=O)c1cccc(S(=O)(=O)Cl)c1
InChI Key
SQIBNKUEUWGZBH-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3
Names and Synonyms
- Benzoic Acid, 3-(Chlorosulfonyl)-, Methyl Ester Systematic Name
- Benzoic acid, 3-(chlorosulfonyl)-, methyl ester Synonym
- Methyl benzoate-3-sulfonyl chloride Synonym
- Methyl 3-(chlorosulfonyl)benzoate Synonym
- 3-(Methoxycarbonyl)benzenesulfonyl chloride Synonym
- 3-Methoxycarbonylphenylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.66 g/mol | CAS Common Chemistry |
| 234.65999999999997 g/mol | RDKit | |
| 234.65 g/mol | chempirical lib | |
| 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 |
| 60.44 Ų | RDKit | |
| LogP | 1.4006999999999998 | RDKit |
| 1.4007 | RDKit | |
| Molar Refractivity | 50.820300000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 233.975357384 g/mol | RDKit |
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
Convert
Quick conversion
MW = 234.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO4S.
