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Molecule
4-Sulfophthalic Acid
CAS: 89-08-7 · C8H6O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-08-7
- Molecular Formula
- C8H6O7S
- Molecular Mass
- 246.20 g/mol
Identifiers
CAS Registry Number
89-08-7
SMILES
O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
InChI Key
WNKQDGLSQUASME-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
Names and Synonyms
- 4-Sulfophthalic Acid Synonym
- 1,2-Benzenedicarboxylic acid, 4-sulfo- Synonym
- Phthalic acid, 4-sulfo- Synonym
- 4-Sulfo-1,2-benzenedicarboxylic acid Synonym
- 4-Sulfophthalic acid Synonym
- NSC 100615 Synonym
- NSC 163994 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.20 g/mol | CAS Common Chemistry |
| 246.19599999999997 g/mol | RDKit | |
| 246.196 g/mol | RDKit | |
| 246.189 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1C(=O)O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WNKQDGLSQUASME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Sulfophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 0.3297 | RDKit |
| Molar Refractivity | 50.175200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.98342353200002 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
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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
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MW = 246.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O7S.
