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Cas Database |
| Name |
Sulfobetaine |
EINECS | N/A |
| CAS No. | 4727-41-7 | Density | N/A |
| PSA | 65.43000 | LogP | -1.38580 |
| Solubility | N/A | Melting Point |
241-242 °C(Solv: ethanol (64-17-5)) |
| Formula | C4H8O2S | Boiling Point | N/A |
| Molecular Weight | 120.172 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(Carboxymethyl)dimethylsulfoniumhydroxide, inner salt (7CI);Sulfonium, (carboxymethyl)dimethyl-, hydroxide,inner salt (8CI);2,2-Dimethylthetin;Acetothetin, dimethyl-;Dimethylsulfonioacetate;Dimethylthetin;Thetin, dimethyl-;Thiobetaine; |
Article Data | 9 |
Sulfobetaine Synthetic route
| Conditions | Yield |
|---|---|
| at 55℃; for 0.0333333h; | 61% |
- 625-63-8, 19643-24-4
carboxymethyl-dimethyl sulfonium ; hydroxide
- 4727-41-7
dimethylsulfonioacetate
| Conditions | Yield |
|---|---|
| bei 8-taegigem Stehen im Vakuum ueber Schwefelsaeure; |
| Conditions | Yield |
|---|---|
| With water in neutraler, schwach saurer oder schwach alkal.Loesung; |
| Conditions | Yield |
|---|---|
| In water Heating; |
| Conditions | Yield |
|---|---|
| With silver(l) oxide |
- 103548-67-0
(Dimethylsulfuranyliden)essigsaeure-methylester
- 4727-41-7
dimethylsulfonioacetate
| Conditions | Yield |
|---|---|
| In tetrahydrofuran |
- 2444-37-3
methylsulfanyl-acetic acid
- 7732-18-5
water
- 77-78-1
dimethyl sulfate
- 4727-41-7
dimethylsulfonioacetate
| Conditions | Yield |
|---|---|
| in neutraler, schwach saurer oder schwach alkal. Loesung; |
| Conditions | Yield |
|---|---|
| ueber die Methylierung in Gegenwart von Transmethylase-Praeparaten aus Leber und Niere unter anaeroben Bedingungen; |
- 4727-41-7
dimethylsulfonioacetate
| Conditions | Yield |
|---|---|
| bei 8-taegigem Stehen im Vakuum uebeer Schwefelsaeure; |
| Conditions | Yield |
|---|---|
| at 0 - 40℃; for 2h; | 71.4% |
Sulfobetaine Specification
The Sulfobetaine, with the CAS registry number 4727-41-7, has the systematic name of (dimethylsulfonio)acetate. It is also called 2-dimethylsulfonioacetate, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C4H8O2S.
The characteristics of Sulfobetaine are as followings: (1)XLogP3-AA 1.1 ; (2)H-Bond Donor 0 ; (3)H-Bond Acceptor 2; (4)Rotatable Bond Count 1; (5)Exact Mass 120.0245 ; (6)MonoIsotopic Mass 120.0245; (7)Topological Polar Surface Area 41.1; (8)Heavy Atom Count 7; (9)Formal Charge 0; (10)Complexity 64.6; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 0; (14)Defined Bond StereoCenter Count 0; (15)Undefined Bond StereoCenter Count 0; (16)Covalently-Bonded Unit Count 1; (17)Feature 3D Acceptor Count 2; (18)Feature 3D Anion Count 1.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]C(=O)C[S+](C)C
(2)InChI: InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
(3)InChIKey: PSBDWGZCVUAZQS-UHFFFAOYAJ
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