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Molecule
[1,1′-Biphenyl]-4,4′-Disulfonic Acid
CAS: 5314-37-4 · C12H10O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5314-37-4
- Molecular Formula
- C12H10O6S2
- Molecular Mass
- 314.34 g/mol
Identifiers
CAS Registry Number
5314-37-4
SMILES
O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1
InChI Key
ABSXMLODUTXQDJ-UHFFFAOYSA-N
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)
Names and Synonyms
- [1,1′-Biphenyl]-4,4′-Disulfonic Acid Synonym
- [1,1′-Biphenyl]-4,4′-disulfonic acid Synonym
- 4,4′-Biphenyldisulfonic acid Synonym
- NSC 6781 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.34 g/mol | CAS Common Chemistry |
| 314.326 g/mol | chempirical lib | |
| 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 |
| 1.847 | RDKit | |
| 1.76 | chempirical lib | |
| Molar Refractivity | 71.50720000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 313.99188004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 314.34 g/mol. Edit any field — others recompute live.
