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Molecule
2-[(4-Hydroxyphenyl)Sulfonyl]Phenol
CAS: 5397-34-2 · C12H10O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5397-34-2
- Molecular Formula
- C12H10O4S
- Molecular Mass
- 250.27 g/mol
Identifiers
CAS Registry Number
5397-34-2
SMILES
O=S(=O)(c1ccc(O)cc1)c1ccccc1O
InChI Key
LROZSPADHSXFJA-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O4S/c13-9-5-7-10(8-6-9)17(15,16)12-4-2-1-3-11(12)14/h1-8,13-14H
Names and Synonyms
- 2-[(4-Hydroxyphenyl)Sulfonyl]Phenol Synonym
- Phenol, 2-[(4-hydroxyphenyl)sulfonyl]- Synonym
- Phenol, 2,4′-sulfonyldi- Synonym
- 2-[(4-Hydroxyphenyl)sulfonyl]phenol Synonym
- 4,2′-Dihydroxydiphenyl sulfone Synonym
- 2,4′-Sulfonyldiphenol Synonym
- 2,4′-Dihydroxydiphenyl sulfone Synonym
- NSC 2432 Synonym
- 24BS Synonym
- 2,4′-Bisphenol sulfone Synonym
- BPS 24 Synonym
- BPS 24C Synonym
- 24 Bisphenol S Synonym
- 2-(4-Hydroxyphenylsulfonyl)phenol Synonym
- 2-(4-Hydroxybenzenesulfonyl)phenol 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)(C1=CC=C(O)C=C1)C=2C=CC=CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4S/c13-9-5-7-10(8-6-9)17(15,16)12-4-2-1-3-11(12)14/h1-8,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=LROZSPADHSXFJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-185 °C | CAS Common Chemistry |
| Name | 2-[(4-Hydroxyphenyl)sulfonyl]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 | 1.9306000000000005 | 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
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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.
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MW = 250.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4S.
