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[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
Names and Synonyms:
[1,1′-Biphenyl]-4-Sulfonic Acid
[1,1′-Biphenyl]-4-sulfonic acid
4-Biphenylsulfonic acid
p-Biphenylsulfonic acid
4-Sulfobiphenyl
Diphenyl-4-sulfonic acid
NSC 158280
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(-c2ccccc2)cc1
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)
Key Properties
Melting Point
138-140 °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 | 234.28 g/mol | CAS Common Chemistry |
| 234.276 g/mol | RDKit | |
| 234.03506518 g/mol | RDKit | |
| 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 |
| LogP | 2.6003000000000007 | RDKit |
| Molar Refractivity | 61.69260000000003 | RDKit |
