oxetane-3-sulfonate

C3H5O4S- — CID 59513304

IUPACoxetane-3-sulfonate
SMILESO=S(=O)([O-])C1COC1
InChIInChI=1S/C3H6O4S/c4-8(5,6)3-1-7-2-3/h3H,1-2H2,(H,4,5,6)/p-1
InChIKeyAUTWBDRLKQEEMZ-UHFFFAOYSA-M
MW137.14 g/mol
LogP-1.07
Rot. Bonds1

About oxetane-3-sulfonate

oxetane-3-sulfonate (PubChem CID 59513304) has the molecular formula C3H5O4S- and a molecular weight of 137.14 g/mol. Its IUPAC name is oxetane-3-sulfonate.

Molecular Properties

Compound Nameoxetane-3-sulfonate
PubChem CID59513304
Molecular FormulaC3H5O4S-
Molecular Weight137.14 g/mol
Exact Mass136.99
IUPAC Nameoxetane-3-sulfonate
SMILESO=S(=O)([O-])C1COC1
InChIInChI=1S/C3H6O4S/c4-8(5,6)3-1-7-2-3/h3H,1-2H2,(H,4,5,6)/p-1
InChIKeyAUTWBDRLKQEEMZ-UHFFFAOYSA-M
XLogP-1.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxetane-3-sulfonate?
The IUPAC name of oxetane-3-sulfonate (CID 59513304) is oxetane-3-sulfonate.
What is the SMILES notation for oxetane-3-sulfonate?
The canonical SMILES for oxetane-3-sulfonate is O=S(=O)([O-])C1COC1.
What is the InChIKey of oxetane-3-sulfonate?
The InChIKey is AUTWBDRLKQEEMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O4S/c4-8(5,6)3-1-7-2-3/h3H,1-2H2,(H,4,5,6)/p-1.
What are the key properties of oxetane-3-sulfonate?
oxetane-3-sulfonate has a molecular weight of 137.14 g/mol, XLogP of -1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetane-3-sulfonate is sourced from PubChem (CID 59513304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).