2-Sulfoacetic Acid

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CAS Number

123-43-3

Synonyms

2-sulfoacetic acid

Purity

80%

Smiles

C(S(=O)(=O)O)C(O)=O

Chemical Information

Sulfoacetic acid

Sulfoacetic acid is a carboxyalkanesulfonic acid that is the C-sulfo derivative of acetic acid. It has a role as an Escherichia coli metabolite. It is functionally related to an acetic acid. It is a conjugate acid of a sulfonatoacetate.

CAS Number	123-43-3
PubChem CID	31257
IUPAC Name	2-sulfoacetic acid
Molecular Formula	C2H4O5S
Molecular Weight	140.12
XLogP	-1.3
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	171

SMILES

C(C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

InChIKey

AGGIJOLULBJGTQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 123-43-3

CID: 31257

Formula: C2H4O5S

MW: 140.12

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	140.12
XLogP3	-1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	139.97794440
Monoisotopic Mass	139.97794440
Topological Polar Surface Area	100 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	171
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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2-Sulfoacetic Acid

Chemical Information

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