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4-Hydroxybenzenesulfonic Acid
CAS: 98-67-9 | C6H6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-67-9
Molecular Formula:
C6H6O4S
Molecular Mass:
174.18 g/mol
Names and Synonyms:
4-Hydroxybenzenesulfonic Acid
Benzenesulfonic acid, 4-hydroxy-
Benzenesulfonic acid, p-hydroxy-
4-Hydroxybenzenesulfonic acid
p-Hydroxybenzenesulfonic acid
p-Phenolsulfonic acid
4-Phenolsulfonic acid
p-Sulfophenol
4-Hydroxyphenylsulfonic acid
NSC 227908
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(O)cc1
InChI:
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
Key Properties
Melting Point
52 °C
CAS Common Chemistry
Density
1.34 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.18 g/mol | CAS Common Chemistry |
| 174.177 g/mol | RDKit | |
| 173.998679672 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.337 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FEPBITJSIHRMRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | 0.6389 | RDKit |
| Molar Refractivity | 37.92140000000002 | RDKit |
