Back to Search
Molecule
4-Formylbenzenesulfonic Acid
CAS: 5363-54-2 · C7H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5363-54-2
- Molecular Formula
- C7H6O4S
- Molecular Mass
- 186.19 g/mol
Identifiers
CAS Registry Number
5363-54-2
SMILES
O=Cc1ccc(S(=O)(=O)O)cc1
InChI Key
XSAOGXMGZVFIIE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)
Names and Synonyms
- 4-Formylbenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 4-formyl- Synonym
- Benzenesulfonic acid, p-formyl- Synonym
- 4-Formylbenzenesulfonic acid Synonym
- Benzaldehyde-4-sulfonic acid Synonym
- p-Formylbenzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.19 g/mol | CAS Common Chemistry |
| 186.188 g/mol | RDKit | |
| 186.181 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=C(C=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XSAOGXMGZVFIIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5-123.0 °C | CAS Common Chemistry |
| Name | 4-Formylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 0.7457999999999999 | RDKit |
| 0.7458 | RDKit | |
| 0.8 | chempirical lib | |
| Molar Refractivity | 41.64410000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.998679672 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 = 186.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O4S.
