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Molecule
4-[[4-(Phenylmethoxy)Phenyl]Sulfonyl]Phenol
CAS: 63134-33-8 · C19H16O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63134-33-8
- Molecular Formula
- C19H16O4S
- Molecular Mass
- 340.40 g/mol
Identifiers
CAS Registry Number
63134-33-8
SMILES
O=S(=O)(c1ccc(O)cc1)c1ccc(OCc2ccccc2)cc1
InChI Key
UWPJWCBDMZHMTN-UHFFFAOYSA-N
InChI
InChI=1S/C19H16O4S/c20-16-6-10-18(11-7-16)24(21,22)19-12-8-17(9-13-19)23-14-15-4-2-1-3-5-15/h1-13,20H,14H2
Names and Synonyms
- 4-[[4-(Phenylmethoxy)Phenyl]Sulfonyl]Phenol Systematic Name
- Phenol, 4-[[4-(phenylmethoxy)phenyl]sulfonyl]- Synonym
- 4-[[4-(Phenylmethoxy)phenyl]sulfonyl]phenol Synonym
- 4-Benzyloxy-4′-hydroxydiphenyl sulfone Synonym
- p-(p-Benzyloxyphenylsulfonyl)phenol Synonym
- 4-Hydroxy-4′-benzyloxydiphenyl sulfone Synonym
- 4-Benzyloxyphenyl-4′-hydroxyphenyl sulfone Synonym
- BPS-BN Synonym
- 4-Benzyloxyphenyl 4-hydroxyphenyl sulfone Synonym
- BPS-MA 3 Synonym
- 4-[4-(Benzyloxy)benzenesulfonyl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.40 g/mol | CAS Common Chemistry |
| 340.4 g/mol | RDKit | |
| 340.393 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(OCC=3C=CC=CC3)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H16O4S/c20-16-6-10-18(11-7-16)24(21,22)19-12-8-17(9-13-19)23-14-15-4-2-1-3-5-15/h1-13,20H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UWPJWCBDMZHMTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C | CAS Common Chemistry |
| Name | 4-[[4-(Phenylmethoxy)phenyl]sulfonyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 3.804000000000002 | RDKit |
| 3.804 | RDKit | |
| Molar Refractivity | 90.77460000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 340.07692999200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 340.40 g/mol. Edit any field — others recompute live.
