2-oxopyran-3-sulfinic acid

C5H4O4S — CID 57296058

IUPAC2-oxopyran-3-sulfinic acid
SMILESO=c1occcc1S(=O)O
InChIInChI=1S/C5H4O4S/c6-5-4(10(7)8)2-1-3-9-5/h1-3H,(H,7,8)
InChIKeyQQXCABIRDFTBTL-UHFFFAOYSA-N
MW160.15 g/mol
LogP0.22
Rot. Bonds1

About 2-oxopyran-3-sulfinic acid

2-oxopyran-3-sulfinic acid (PubChem CID 57296058) has the molecular formula C5H4O4S and a molecular weight of 160.15 g/mol. Its IUPAC name is 2-oxopyran-3-sulfinic acid.

Molecular Properties

Compound Name2-oxopyran-3-sulfinic acid
PubChem CID57296058
Molecular FormulaC5H4O4S
Molecular Weight160.15 g/mol
Exact Mass159.98
IUPAC Name2-oxopyran-3-sulfinic acid
SMILESO=c1occcc1S(=O)O
InChIInChI=1S/C5H4O4S/c6-5-4(10(7)8)2-1-3-9-5/h1-3H,(H,7,8)
InChIKeyQQXCABIRDFTBTL-UHFFFAOYSA-N
XLogP0.22
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Sulfomuconolacton
CID 129637923
2-Oxopyran-3-sulfinate
CID 57296057
2-Oxopyran-4-sulfonic acid
CID 150980244
2-Oxopyran-3-sulfonic acid
CID 154089627
4-Hydroxy-2-oxopyran-3-sulfonic acid
CID 154320541
3-Hydroxysulfanylpyran-2-one
CID 169777688
2-Oxopyran-3,4,5-trisulfonic acid
CID 175189407

Frequently Asked Questions

What is the IUPAC name of 2-oxopyran-3-sulfinic acid?
The IUPAC name of 2-oxopyran-3-sulfinic acid (CID 57296058) is 2-oxopyran-3-sulfinic acid.
What is the SMILES notation for 2-oxopyran-3-sulfinic acid?
The canonical SMILES for 2-oxopyran-3-sulfinic acid is O=c1occcc1S(=O)O.
What is the InChIKey of 2-oxopyran-3-sulfinic acid?
The InChIKey is QQXCABIRDFTBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O4S/c6-5-4(10(7)8)2-1-3-9-5/h1-3H,(H,7,8).
What are the key properties of 2-oxopyran-3-sulfinic acid?
2-oxopyran-3-sulfinic acid has a molecular weight of 160.15 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopyran-3-sulfinic acid is sourced from PubChem (CID 57296058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).