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4-Formyl-1,3-Benzenedisulfonic Acid
CAS: 88-39-1 | C7H6O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88-39-1
Molecular Formula:
C7H6O7S2
Molecular Mass:
266.25 g/mol
Names and Synonyms:
4-Formyl-1,3-Benzenedisulfonic Acid
1,3-Benzenedisulfonic acid, 4-formyl-
m-Benzenedisulfonic acid, 4-formyl-
4-Formyl-1,3-benzenedisulfonic acid
2,4-Disulfobenzaldehyde
Benzaldehyde-2,4-disulfonic acid
4-Formyl-1,3-disulfobenzene
4-Formyl benzene-1,3-disodium disulfonate
Identifiers:
SMILES:
O=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChI:
InChI=1S/C7H6O7S2/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14/h1-4H,(H,9,10,11)(H,12,13,14)
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 | 266.25 g/mol | CAS Common Chemistry |
| 266.25199999999995 g/mol | RDKit | |
| 265.955494532 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1S(=O)(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O7S2/c8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14/h1-4H,(H,9,10,11)(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PQYVGRGYAZDHFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Formyl-1,3-benzenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.80999999999999 Ų | RDKit |
| LogP | -0.007499999999999951 | RDKit |
| Molar Refractivity | 51.45870000000001 | RDKit |
