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2-[(4-Hydroxyphenyl)Sulfonyl]Phenol
CAS: 5397-34-2 | C12H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5397-34-2
Molecular Formula:
C12H10O4S
Molecular Mass:
250.27 g/mol
Names and Synonyms:
2-[(4-Hydroxyphenyl)Sulfonyl]Phenol
Phenol, 2-[(4-hydroxyphenyl)sulfonyl]-
Phenol, 2,4′-sulfonyldi-
2-[(4-Hydroxyphenyl)sulfonyl]phenol
4,2′-Dihydroxydiphenyl sulfone
2,4′-Sulfonyldiphenol
2,4′-Dihydroxydiphenyl sulfone
NSC 2432
24BS
2,4′-Bisphenol sulfone
BPS 24
BPS 24C
24 Bisphenol S
2-(4-Hydroxyphenylsulfonyl)phenol
2-(4-Hydroxybenzenesulfonyl)phenol
Identifiers:
SMILES:
O=S(=O)(c1ccc(O)cc1)c1ccccc1O
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
Key Properties
Melting Point
184-185 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 250.27 g/mol | CAS Common Chemistry |
| 250.275 g/mol | RDKit | |
| 250.0299798 g/mol | RDKit | |
| 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 |
| LogP | 1.9306000000000005 | RDKit |
| Molar Refractivity | 61.665400000000034 | RDKit |
