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2-Dibenzofuransulfonic Acid
CAS: 83863-63-2 | C12H8O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83863-63-2
Molecular Formula:
C12H8O4S
Molecular Mass:
248.26 g/mol
Names and Synonyms:
2-Dibenzofuransulfonic Acid
2-Dibenzofuransulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2oc3ccccc3c2c1
InChI:
InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)
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 | 248.26 g/mol | CAS Common Chemistry |
| 248.259 g/mol | RDKit | |
| 248.014329736 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=2OC=3C=CC=CC3C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=JANFYPHFIPGYTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Dibenzofuransulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.51 Ų | RDKit |
| LogP | 2.832700000000001 | RDKit |
| Molar Refractivity | 63.534600000000026 | RDKit |
