oxane-4-sulfinate

C5H9O3S- — CID 67087988

IUPACoxane-4-sulfinate
SMILESO=S([O-])C1CCOCC1
InChIInChI=1S/C5H10O3S/c6-9(7)5-1-3-8-4-2-5/h5H,1-4H2,(H,6,7)/p-1
InChIKeyMEDKVMNFEUHPIK-UHFFFAOYSA-M
MW149.19 g/mol
LogP0.04
Rot. Bonds1

About oxane-4-sulfinate

oxane-4-sulfinate (PubChem CID 67087988) has the molecular formula C5H9O3S- and a molecular weight of 149.19 g/mol. Its IUPAC name is oxane-4-sulfinate.

Molecular Properties

Compound Nameoxane-4-sulfinate
PubChem CID67087988
Molecular FormulaC5H9O3S-
Molecular Weight149.19 g/mol
Exact Mass149.03
IUPAC Nameoxane-4-sulfinate
SMILESO=S([O-])C1CCOCC1
InChIInChI=1S/C5H10O3S/c6-9(7)5-1-3-8-4-2-5/h5H,1-4H2,(H,6,7)/p-1
InChIKeyMEDKVMNFEUHPIK-UHFFFAOYSA-M
XLogP0.04
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.04
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 oxane-4-sulfinate?
The IUPAC name of oxane-4-sulfinate (CID 67087988) is oxane-4-sulfinate.
What is the SMILES notation for oxane-4-sulfinate?
The canonical SMILES for oxane-4-sulfinate is O=S([O-])C1CCOCC1.
What is the InChIKey of oxane-4-sulfinate?
The InChIKey is MEDKVMNFEUHPIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O3S/c6-9(7)5-1-3-8-4-2-5/h5H,1-4H2,(H,6,7)/p-1.
What are the key properties of oxane-4-sulfinate?
oxane-4-sulfinate has a molecular weight of 149.19 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-4-sulfinate is sourced from PubChem (CID 67087988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).