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[1,1′-Biphenyl]-4,4′-Disulfonic Acid
CAS: 5314-37-4 | C12H10O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5314-37-4
Molecular Formula:
C12H10O6S2
Molecular Mass:
314.34 g/mol
Names and Synonyms:
[1,1′-Biphenyl]-4,4′-Disulfonic Acid
[1,1′-Biphenyl]-4,4′-disulfonic acid
4,4′-Biphenyldisulfonic acid
NSC 6781
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChI:
InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
Key Properties
Melting Point
72.5 °C
CAS Common Chemistry
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 | 314.34 g/mol | CAS Common Chemistry |
| 313.99188004 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)C=2C=CC(=CC2)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=ABSXMLODUTXQDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4,4′-disulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 1.8470000000000002 | RDKit |
| Molar Refractivity | 71.50720000000003 | RDKit |
