Back to Search
Molecule
Sulfoxide
CAS: 120-62-7 · C18H28O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 120-62-7
- Molecular Formula
- C18H28O3S
- Molecular Mass
- 324.49 g/mol
Identifiers
CAS Registry Number
120-62-7
SMILES
CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2
InChI Key
ATTZFSUZZUNHBP-UHFFFAOYSA-N
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
Names and Synonyms
- Sulfoxide Common Name
- 1,3-Benzodioxole, 5-[2-(octylsulfinyl)propyl]- Synonym
- Benzene, 1,2-(methylenedioxy)-4-[2-(octylsulfinyl)propyl]- Synonym
- 5-[2-(Octylsulfinyl)propyl]-1,3-benzodioxole Synonym
- 1,2-(Methylenedioxy)-4-[2-(octylsulfinyl)propyl]benzene Synonym
- 1-Methyl-2-(3,4-methylenedioxyphenyl)ethyl octyl sulfoxide Synonym
- Sulfox-cide Synonym
- Sulfoxide Synonym
- Isosafrole octyl sulfoxide Synonym
- Sulfoxide (synergist) Synonym
- Piperonyl sulfoxide Synonym
- Piperonyl sulfoxide (insecticide) Synonym
- NSC 8400 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.49 g/mol | CAS Common Chemistry |
| 324.4860000000001 g/mol | RDKit | |
| 324.486 g/mol | RDKit | |
| 324.479 g/mol | chempirical lib | |
| Canonical SMILES | O=S(CCCCCCCC)C(C)CC1=CC=C2OCOC2=C1 | 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 |
| 4.4555 | RDKit | |
| Molar Refractivity | 92.11640000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 324.17591575599994 g/mol | RDKit |
| Density | 1.06-1.09 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 324.49 g/mol. Edit any field — others recompute live.
