sodium oxane-4-sulfinate

C5H9NaO3S — CID 75355955

IUPACsodium oxane-4-sulfinate
SMILESO=S([O-])C1CCOCC1.[Na+]
InChIInChI=1S/C5H10O3S.Na/c6-9(7)5-1-3-8-4-2-5;/h5H,1-4H2,(H,6,7);/q;+1/p-1
InChIKeyJIOKFXIXTDFEIS-UHFFFAOYSA-M
MW172.18 g/mol
LogP-2.95
Rot. Bonds1

About sodium oxane-4-sulfinate

sodium oxane-4-sulfinate (PubChem CID 75355955) has the molecular formula C5H9NaO3S and a molecular weight of 172.18 g/mol. Its IUPAC name is sodium oxane-4-sulfinate.

Molecular Properties

Compound Namesodium oxane-4-sulfinate
PubChem CID75355955
Molecular FormulaC5H9NaO3S
Molecular Weight172.18 g/mol
Exact Mass172.02
IUPAC Namesodium oxane-4-sulfinate
SMILESO=S([O-])C1CCOCC1.[Na+]
InChIInChI=1S/C5H10O3S.Na/c6-9(7)5-1-3-8-4-2-5;/h5H,1-4H2,(H,6,7);/q;+1/p-1
InChIKeyJIOKFXIXTDFEIS-UHFFFAOYSA-M
XLogP-2.95
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-2.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium oxane-4-sulfinate?
The IUPAC name of sodium oxane-4-sulfinate (CID 75355955) is sodium oxane-4-sulfinate.
What is the SMILES notation for sodium oxane-4-sulfinate?
The canonical SMILES for sodium oxane-4-sulfinate is O=S([O-])C1CCOCC1.[Na+].
What is the InChIKey of sodium oxane-4-sulfinate?
The InChIKey is JIOKFXIXTDFEIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3S.Na/c6-9(7)5-1-3-8-4-2-5;/h5H,1-4H2,(H,6,7);/q;+1/p-1.
What are the key properties of sodium oxane-4-sulfinate?
sodium oxane-4-sulfinate has a molecular weight of 172.18 g/mol, XLogP of -2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium oxane-4-sulfinate is sourced from PubChem (CID 75355955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).