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1,8-Naphthosultone
CAS: 83-31-8 | C10H6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-31-8
Molecular Formula:
C10H6O3S
Molecular Mass:
206.22 g/mol
Names and Synonyms:
1,8-Naphthosultone
Naphth[1,8-cd]-1,2-oxathiole, 2,2-dioxide
1-Naphthalenesulfonic acid, 8-hydroxy-, γ-sultone
Naphthosultone
1,8-Naphthosultone
1-Naphthol-8-sulfonic acid sultone
NSC 26341
Identifiers:
SMILES:
O=S1(=O)Oc2cccc3cccc1c23
InChI:
InChI=1S/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H
Key Properties
Boiling Point
190 °C (approx) @ Press: 2-3 Torr
CAS Common Chemistry
Melting Point
156 °C
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 | 206.22 g/mol | CAS Common Chemistry |
| 206.22199999999998 g/mol | RDKit | |
| 206.003765052 g/mol | RDKit | |
| Boiling Point | 190 °C (approx) @ Press: 2-3 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.9209 | RDKit |
| Molar Refractivity | 51.76180000000002 | RDKit |
