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Molecule
2-Dibenzofuransulfonic Acid
CAS: 83863-63-2 · C12H8O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83863-63-2
- Molecular Formula
- C12H8O4S
- Molecular Mass
- 248.26 g/mol
Identifiers
CAS Registry Number
83863-63-2
SMILES
O=S(=O)(O)c1ccc2oc3ccccc3c2c1
InChI Key
JANFYPHFIPGYTQ-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Dibenzofuransulfonic Acid Synonym
- 2-Dibenzofuransulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=S(=O)(O)C=1C=CC=2OC=3C=CC=CC3C2C1 | CAS Common Chemistry |
| Molecular Mass | 248.26 g/mol | CAS Common Chemistry |
| 248.259 g/mol | RDKit | |
| 249.26 g/mol | chempirical lib | |
| 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 |
| 2.8327 | RDKit | |
| Molar Refractivity | 63.534600000000026 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.014329736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 248.26 g/mol. Edit any field — others recompute live.
