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Molecule
1,8-Naphthosultone
CAS: 83-31-8 · C10H6O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83-31-8
- Molecular Formula
- C10H6O3S
- Molecular Mass
- 206.22 g/mol
Identifiers
CAS Registry Number
83-31-8
SMILES
O=S1(=O)Oc2cccc3cccc1c23
InChI Key
IEIADDVJUYQKAZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H
Names and Synonyms
- 1,8-Naphthosultone Synonym
- Naphth[1,8-cd]-1,2-oxathiole, 2,2-dioxide Synonym
- 1-Naphthalenesulfonic acid, 8-hydroxy-, γ-sultone Synonym
- Naphthosultone Synonym
- 1,8-Naphthosultone Synonym
- 1-Naphthol-8-sulfonic acid sultone Synonym
- NSC 26341 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.22 g/mol | CAS Common Chemistry |
| 206.22199999999998 g/mol | RDKit | |
| 206.222 g/mol | RDKit | |
| 206.215 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)OC2=CC=CC=3C=CC=C1C23 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=IEIADDVJUYQKAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | 1,8-Naphthosultone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.9209 | RDKit |
| Molar Refractivity | 51.76180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.003765052 g/mol | RDKit |
| Boiling Point | 190 °C (approx) @ 2-3 Torr | CAS Common Chemistry |
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
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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.
External Resources
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MW = 206.22 g/mol. Edit any field — others recompute live.
