2-sulfinopropanoic acid

C3H6O4S — CID 55300468

IUPAC2-sulfinopropanoic acid
SMILESCC(C(=O)O)S(=O)O
InChIInChI=1S/C3H6O4S/c1-2(3(4)5)8(6)7/h2H,1H3,(H,4,5)(H,6,7)
InChIKeyVSOGFWLCXWJSOU-UHFFFAOYSA-N
MW138.14 g/mol
LogP-0.32
Rot. Bonds2

About 2-sulfinopropanoic acid

2-sulfinopropanoic acid (PubChem CID 55300468) has the molecular formula C3H6O4S and a molecular weight of 138.14 g/mol. Its IUPAC name is 2-sulfinopropanoic acid.

Molecular Properties

Compound Name2-sulfinopropanoic acid
PubChem CID55300468
Molecular FormulaC3H6O4S
Molecular Weight138.14 g/mol
Exact Mass138.00
IUPAC Name2-sulfinopropanoic acid
SMILESCC(C(=O)O)S(=O)O
InChIInChI=1S/C3H6O4S/c1-2(3(4)5)8(6)7/h2H,1H3,(H,4,5)(H,6,7)
InChIKeyVSOGFWLCXWJSOU-UHFFFAOYSA-N
XLogP-0.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-Sulfopropionic acid
CID 409694
2-Oxo-3-sulfinopropanoic acid
CID 110
2-Sulfopropanoic acid
CID 423699
2-Sulfamoylpropanoic acid
CID 19833533
Sodium 2-carboxyethane-1-sulfonate
CID 121553292
3-(Fluorosulfonyl)propanoic acid
CID 166746869
2-Methyl-3-sulfinopropanoic acid
CID 2828757
3-Sulfinopropionic acid
CID 3016737
Butansaure Sulfonsaure
CID 423755
CID 23205167
CID 23205167
Hydroxymercaptopropionic acid
CID 54462363
2,3-Bis(sulfanyl)-2-sulfopropanoic acid
CID 87350390

Frequently Asked Questions

What is the IUPAC name of 2-sulfinopropanoic acid?
The IUPAC name of 2-sulfinopropanoic acid (CID 55300468) is 2-sulfinopropanoic acid.
What is the SMILES notation for 2-sulfinopropanoic acid?
The canonical SMILES for 2-sulfinopropanoic acid is CC(C(=O)O)S(=O)O.
What is the InChIKey of 2-sulfinopropanoic acid?
The InChIKey is VSOGFWLCXWJSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O4S/c1-2(3(4)5)8(6)7/h2H,1H3,(H,4,5)(H,6,7).
What are the key properties of 2-sulfinopropanoic acid?
2-sulfinopropanoic acid has a molecular weight of 138.14 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfinopropanoic acid is sourced from PubChem (CID 55300468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).