cyclobutene-1-sulfinate

C4H5O2S- — CID 57440961

IUPACcyclobutene-1-sulfinate
SMILESO=S([O-])C1=CCC1
InChIInChI=1S/C4H6O2S/c5-7(6)4-2-1-3-4/h2H,1,3H2,(H,5,6)/p-1
InChIKeyJDADFFDRAAYRQD-UHFFFAOYSA-M
MW117.15 g/mol
LogP0.54
Rot. Bonds1

About cyclobutene-1-sulfinate

cyclobutene-1-sulfinate (PubChem CID 57440961) has the molecular formula C4H5O2S- and a molecular weight of 117.15 g/mol. Its IUPAC name is cyclobutene-1-sulfinate.

Molecular Properties

Compound Namecyclobutene-1-sulfinate
PubChem CID57440961
Molecular FormulaC4H5O2S-
Molecular Weight117.15 g/mol
Exact Mass117.00
IUPAC Namecyclobutene-1-sulfinate
SMILESO=S([O-])C1=CCC1
InChIInChI=1S/C4H6O2S/c5-7(6)4-2-1-3-4/h2H,1,3H2,(H,5,6)/p-1
InChIKeyJDADFFDRAAYRQD-UHFFFAOYSA-M
XLogP0.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclobutene-1-sulfinate?
The IUPAC name of cyclobutene-1-sulfinate (CID 57440961) is cyclobutene-1-sulfinate.
What is the SMILES notation for cyclobutene-1-sulfinate?
The canonical SMILES for cyclobutene-1-sulfinate is O=S([O-])C1=CCC1.
What is the InChIKey of cyclobutene-1-sulfinate?
The InChIKey is JDADFFDRAAYRQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2S/c5-7(6)4-2-1-3-4/h2H,1,3H2,(H,5,6)/p-1.
What are the key properties of cyclobutene-1-sulfinate?
cyclobutene-1-sulfinate has a molecular weight of 117.15 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutene-1-sulfinate is sourced from PubChem (CID 57440961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).