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Molecule
3,3′-Sulfonylbis[Phenol]
CAS: 46765-03-1 · C12H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 46765-03-1
- Molecular Formula
- C12H10O4S
- Molecular Mass
- 250.27 g/mol
Identifiers
CAS Registry Number
46765-03-1
SMILES
O=S(=O)(c1cccc(O)c1)c1cccc(O)c1
InChI Key
OQYYLPLRBBDFLA-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O4S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8,13-14H
Names and Synonyms
- 3,3′-Sulfonylbis[Phenol] Systematic Name
- Phenol, 3,3′-sulfonylbis- Synonym
- 3,3′-Sulfonylbis[phenol] Synonym
- 3,3′-Dihydroxydiphenyl sulfone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.27 g/mol | CAS Common Chemistry |
| 250.275 g/mol | RDKit | |
| 250.268 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=C(O)C1)C=2C=CC=C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=OQYYLPLRBBDFLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C | CAS Common Chemistry |
| Name | 3,3′-Sulfonylbis[phenol] | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 1.9305999999999999 | RDKit |
| 1.9306 | RDKit | |
| 1.74 | chempirical lib | |
| Molar Refractivity | 61.665400000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.0299798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 250.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4S.
