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Molecule
[1,1′-Biphenyl]-4-Sulfonic Acid
CAS: 2113-68-0 · C12H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2113-68-0
- Molecular Formula
- C12H10O3S
- Molecular Mass
- 234.28 g/mol
Identifiers
CAS Registry Number
2113-68-0
SMILES
O=S(=O)(O)c1ccc(-c2ccccc2)cc1
InChI Key
XDTYUYVIGLIFCW-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
Names and Synonyms
- [1,1′-Biphenyl]-4-Sulfonic Acid Synonym
- [1,1′-Biphenyl]-4-sulfonic acid Synonym
- 4-Biphenylsulfonic acid Synonym
- p-Biphenylsulfonic acid Synonym
- 4-Sulfobiphenyl Synonym
- Diphenyl-4-sulfonic acid Synonym
- NSC 158280 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.28 g/mol | CAS Common Chemistry |
| 234.276 g/mol | RDKit | |
| 234.269 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XDTYUYVIGLIFCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-4-sulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.6003000000000007 | RDKit |
| 2.6003 | RDKit | |
| Molar Refractivity | 61.69260000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 234.03506518 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 234.28 g/mol. Edit any field — others recompute live.
