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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
Names and Synonyms:
4-Sulfophthalic Acid
1,2-Benzenedicarboxylic acid, 4-sulfo-
Phthalic acid, 4-sulfo-
4-Sulfo-1,2-benzenedicarboxylic acid
4-Sulfophthalic acid
NSC 100615
NSC 163994
Identifiers:
SMILES:
O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O
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)
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 | 246.20 g/mol | CAS Common Chemistry |
| 246.19599999999997 g/mol | RDKit | |
| 245.98342353200002 g/mol | RDKit | |
| 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 | RDKit |
