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Fensulfothion
CAS: 115-90-2 | C11H17O4PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-90-2
Molecular Formula:
C11H17O4PS2
Molecular Mass:
308.36 g/mol
Names and Synonyms:
Fensulfothion
Phosphorothioic acid, O,O-diethyl O-[4-(methylsulfinyl)phenyl] ester
Phosphorothioic acid, O,O-diethyl O-[p-(methylsulfinyl)phenyl] ester
Phenol, p-(methylsulfinyl)-, O-ester with O,O-di-Et phosphorothioate
S 767
ENT 24,945
Chemagro 25141
Dasanit
O,O-Diethyl O-[p-(methylsulfinyl)phenyl] phosphorothioate
DMSP
BAY 25141
Fensulfothion
Terracur P
B 25141
Daconit
VUAgt 96
VUAgt 108
O,O-Diethyl O-(4-methylsulfinylphenyl) monothiophosphate
O,O-Diethyl O-[4-(methylsulfinyl)phenyl] phosphorothioate
Agricur
Identifiers:
SMILES:
CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1
InChI:
InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
Key Properties
Boiling Point
138-141 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.20 g/cm³
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 | 308.36 g/mol | CAS Common Chemistry |
| 308.36100000000005 g/mol | RDKit | |
| 308.030587654 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.202 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fensulfothion | CAS Common Chemistry |
| Boiling Point | 138-141 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(C1=CC=C(OP(=S)(OCC)OCC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDNBJTQLKCIJBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Fensulfothion | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 3.1003000000000016 | RDKit |
| Molar Refractivity | 76.93940000000003 | RDKit |
