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Sulfoxide
CAS: 120-62-7 | C18H28O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
120-62-7
Molecular Formula:
C18H28O3S
Molecular Mass:
324.49 g/mol
Names and Synonyms:
Sulfoxide
1,3-Benzodioxole, 5-[2-(octylsulfinyl)propyl]-
Benzene, 1,2-(methylenedioxy)-4-[2-(octylsulfinyl)propyl]-
5-[2-(Octylsulfinyl)propyl]-1,3-benzodioxole
1,2-(Methylenedioxy)-4-[2-(octylsulfinyl)propyl]benzene
1-Methyl-2-(3,4-methylenedioxyphenyl)ethyl octyl sulfoxide
Sulfox-cide
Sulfoxide
Isosafrole octyl sulfoxide
Sulfoxide (synergist)
Piperonyl sulfoxide
Piperonyl sulfoxide (insecticide)
NSC 8400
Identifiers:
SMILES:
CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3
Key Properties
Density
1.06-1.09 g/cm3 @ Temp: 25 °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 | 324.49 g/mol | CAS Common Chemistry |
| 324.4860000000001 g/mol | RDKit | |
| 324.17591575599994 g/mol | RDKit | |
| Canonical SMILES | O=S(CCCCCCCC)C(C)CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| Density | 1.06-1.09 g/cm3 @ Temp: 25 °C | CAS Common Chemistry |
| InChI | InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATTZFSUZZUNHBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.455500000000004 | RDKit |
| Molar Refractivity | 92.11640000000007 | RDKit |
