2-oxo-3-sulfinopropanoic acid

C3H4O5S — CID 110

IUPAC2-oxo-3-sulfinopropanoic acid
SMILESO=C(O)C(=O)CS(=O)O
InChIInChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)
InChIKeyJXYLQEMXCAAMOL-UHFFFAOYSA-N
MW152.13 g/mol
LogP-1.14
Rot. Bonds3

About 2-oxo-3-sulfinopropanoic acid

2-oxo-3-sulfinopropanoic acid (PubChem CID 110) has the molecular formula C3H4O5S and a molecular weight of 152.13 g/mol. Its IUPAC name is 2-oxo-3-sulfinopropanoic acid.

Molecular Properties

Compound Name2-oxo-3-sulfinopropanoic acid
PubChem CID110
Molecular FormulaC3H4O5S
Molecular Weight152.13 g/mol
Exact Mass151.98
IUPAC Name2-oxo-3-sulfinopropanoic acid
SMILESO=C(O)C(=O)CS(=O)O
InChIInChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)
InChIKeyJXYLQEMXCAAMOL-UHFFFAOYSA-N
XLogP-1.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.13
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-sulfinopropanoic acid?
The IUPAC name of 2-oxo-3-sulfinopropanoic acid (CID 110) is 2-oxo-3-sulfinopropanoic acid.
What is the SMILES notation for 2-oxo-3-sulfinopropanoic acid?
The canonical SMILES for 2-oxo-3-sulfinopropanoic acid is O=C(O)C(=O)CS(=O)O.
What is the InChIKey of 2-oxo-3-sulfinopropanoic acid?
The InChIKey is JXYLQEMXCAAMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8).
What are the key properties of 2-oxo-3-sulfinopropanoic acid?
2-oxo-3-sulfinopropanoic acid has a molecular weight of 152.13 g/mol, XLogP of -1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-sulfinopropanoic acid is sourced from PubChem (CID 110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).