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3-Sulfopropanoic acid

CAT: 0127-BUP06650-01Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
44826-45-1
Synonyms
3-SPA
Purity
=98%
Smiles
C(S(=O)(=O)O)CC(O)=O

Chemical Information

3-Sulfopropionic acid

3-sulfopropanoic acid is a carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has a role as a metabolite. It is functionally related to a propionic acid.

CAS Number44826-45-1
PubChem CID409694
IUPAC Name3-sulfopropanoic acid
Molecular FormulaC3H6O5S
Molecular Weight154.14
XLogP-1.4
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity185
SMILES
C(CS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)
InChIKey
OURSFPZPOXNNKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Sulfopropionic acid
CAS: 44826-45-1
CID: 409694
Formula: C3H6O5S
MW: 154.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.14
XLogP3-1.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass153.99359446
Monoisotopic Mass153.99359446
Topological Polar Surface Area100 Ų
Heavy Atom Count9
Formal Charge0
Complexity185
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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