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Molecule
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
Identifiers
CAS Registry Number
88-39-1
SMILES
O=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChI Key
PQYVGRGYAZDHFY-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Formyl-1,3-Benzenedisulfonic Acid Systematic Name
- 1,3-Benzenedisulfonic acid, 4-formyl- Synonym
- m-Benzenedisulfonic acid, 4-formyl- Synonym
- 4-Formyl-1,3-benzenedisulfonic acid Synonym
- 2,4-Disulfobenzaldehyde Synonym
- Benzaldehyde-2,4-disulfonic acid Synonym
- 4-Formyl-1,3-disulfobenzene Synonym
- 4-Formyl benzene-1,3-disodium disulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.25 g/mol | CAS Common Chemistry |
| 266.25199999999995 g/mol | RDKit | |
| 266.252 g/mol | RDKit | |
| 266.238 g/mol | chempirical lib | |
| 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 |
| 125.81 Ų | RDKit | |
| LogP | -0.007499999999999951 | RDKit |
| -0.0075 | RDKit | |
| Molar Refractivity | 51.45870000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.955494532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 266.25 g/mol. Edit any field — others recompute live.
