2-oxopyran-3-sulfinate

C5H3O4S- — CID 57296057

IUPAC2-oxopyran-3-sulfinate
SMILESO=c1occcc1S(=O)[O-]
InChIInChI=1S/C5H4O4S/c6-5-4(10(7)8)2-1-3-9-5/h1-3H,(H,7,8)/p-1
InChIKeyQQXCABIRDFTBTL-UHFFFAOYSA-M
MW159.14 g/mol
LogP-0.12
Rot. Bonds1

About 2-oxopyran-3-sulfinate

2-oxopyran-3-sulfinate (PubChem CID 57296057) has the molecular formula C5H3O4S- and a molecular weight of 159.14 g/mol. Its IUPAC name is 2-oxopyran-3-sulfinate.

Molecular Properties

Compound Name2-oxopyran-3-sulfinate
PubChem CID57296057
Molecular FormulaC5H3O4S-
Molecular Weight159.14 g/mol
Exact Mass158.98
IUPAC Name2-oxopyran-3-sulfinate
SMILESO=c1occcc1S(=O)[O-]
InChIInChI=1S/C5H4O4S/c6-5-4(10(7)8)2-1-3-9-5/h1-3H,(H,7,8)/p-1
InChIKeyQQXCABIRDFTBTL-UHFFFAOYSA-M
XLogP-0.12
TPSA70.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Thio)pyrone
CID 91250069
gamma-Thiopyrone
CID 129849289
2-Oxopyran-4-sulfonic acid
CID 150980244
2-Oxopyran-3-sulfonic acid
CID 154089627
3-Hydroxysulfanylpyran-2-one
CID 169777688
4-Methylsulfonylpyran-2-one
CID 14642785
2-Oxopyran-3-sulfinic acid
CID 57296058

Frequently Asked Questions

What is the IUPAC name of 2-oxopyran-3-sulfinate?
The IUPAC name of 2-oxopyran-3-sulfinate (CID 57296057) is 2-oxopyran-3-sulfinate.
What is the SMILES notation for 2-oxopyran-3-sulfinate?
The canonical SMILES for 2-oxopyran-3-sulfinate is O=c1occcc1S(=O)[O-].
What is the InChIKey of 2-oxopyran-3-sulfinate?
The InChIKey is QQXCABIRDFTBTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4O4S/c6-5-4(10(7)8)2-1-3-9-5/h1-3H,(H,7,8)/p-1.
What are the key properties of 2-oxopyran-3-sulfinate?
2-oxopyran-3-sulfinate has a molecular weight of 159.14 g/mol, XLogP of -0.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopyran-3-sulfinate is sourced from PubChem (CID 57296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).