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Molecule
4-[[4-(1-Methylethoxy)Phenyl]Sulfonyl]Phenol
CAS: 95235-30-6 · C15H16O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95235-30-6
- Molecular Formula
- C15H16O4S
- Molecular Mass
- 292.36 g/mol
Identifiers
CAS Registry Number
95235-30-6
SMILES
CC(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChI Key
ZTILAOCGFRDHBH-UHFFFAOYSA-N
InChI
InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3
Names and Synonyms
- 4-[[4-(1-Methylethoxy)Phenyl]Sulfonyl]Phenol Systematic Name
- Phenol, 4-[[4-(1-methylethoxy)phenyl]sulfonyl]- Synonym
- 4-[[4-(1-Methylethoxy)phenyl]sulfonyl]phenol Synonym
- 4-Isopropoxy-4′-hydroxydiphenyl sulfone Synonym
- 4-Hydroxy-4′-isopropoxydiphenyl sulfone Synonym
- D 8 (sulfone) Synonym
- D 8 Synonym
- 4-Hydroxyphenyl 4-isopropoxyphenyl sulfone Synonym
- F 647 Synonym
- 4-Hydroxy-4′-isopropoxy phenyl sulfone Synonym
- NYDS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.36 g/mol | CAS Common Chemistry |
| 292.356 g/mol | RDKit | |
| 292.349 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(O)C=C1)C2=CC=C(OC(C)C)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O4S/c1-11(2)19-13-5-9-15(10-6-13)20(17,18)14-7-3-12(16)4-8-14/h3-11,16H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTILAOCGFRDHBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[[4-(1-Methylethoxy)phenyl]sulfonyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 3.0122000000000018 | RDKit |
| 3.0122 | RDKit | |
| 2.91 | chempirical lib | |
| Molar Refractivity | 75.76460000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 292.07692999200003 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 |
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200 ppm
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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 = 292.36 g/mol. Edit any field — others recompute live.
