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Sulfobetaine

CAT: 0572-TRC-S699403-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-S699403-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4727-41-7
Synonyms
Sulfobetaine
Hazard Statement
No Data Available
Smiles
C[S+](C)CC(=O)[O-]
Molecular Formula
C4 H8 O2 S
Molecular Weight
120.17
InChI
InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
Additionnal Information
IUPAC name: 2-dimethylsulfonioacetate
Shipping Conditions
Room Temperature

Chemical Information

Dimethylsulfonioacetate

(dimethylsulfonio)acetate is a sulfonium betaine. It is a conjugate base of a (carboxymethyl)(dimethyl)sulfonium.

CAS Number4727-41-7
PubChem CID160765
IUPAC Name2-dimethylsulfonioacetate
Molecular FormulaC4H8O2S
Molecular Weight120.17
XLogP1.1
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count7
Formal Charge0
Complexity64
SMILES
C[S+](C)CC(=O)[O-]
InChI
InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3
InChIKey
PSBDWGZCVUAZQS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethylsulfonioacetate
CAS: 4727-41-7
CID: 160765
Formula: C4H8O2S
MW: 120.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight120.17
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass120.02450067
Monoisotopic Mass120.02450067
Topological Polar Surface Area41.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity64.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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