oxetan-3-ylmethanesulfonic acid

C4H8O4S — CID 86719977

IUPACoxetan-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1COC1
InChIInChI=1S/C4H8O4S/c5-9(6,7)3-4-1-8-2-4/h4H,1-3H2,(H,5,6,7)
InChIKeyPMZNWKWOURQASJ-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.48
Rot. Bonds2

About oxetan-3-ylmethanesulfonic acid

oxetan-3-ylmethanesulfonic acid (PubChem CID 86719977) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is oxetan-3-ylmethanesulfonic acid.

Molecular Properties

Compound Nameoxetan-3-ylmethanesulfonic acid
PubChem CID86719977
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Nameoxetan-3-ylmethanesulfonic acid
SMILESO=S(=O)(O)CC1COC1
InChIInChI=1S/C4H8O4S/c5-9(6,7)3-4-1-8-2-4/h4H,1-3H2,(H,5,6,7)
InChIKeyPMZNWKWOURQASJ-UHFFFAOYSA-N
XLogP-0.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze oxetan-3-ylmethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethanesulfonic acid?
The IUPAC name of oxetan-3-ylmethanesulfonic acid (CID 86719977) is oxetan-3-ylmethanesulfonic acid.
What is the SMILES notation for oxetan-3-ylmethanesulfonic acid?
The canonical SMILES for oxetan-3-ylmethanesulfonic acid is O=S(=O)(O)CC1COC1.
What is the InChIKey of oxetan-3-ylmethanesulfonic acid?
The InChIKey is PMZNWKWOURQASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c5-9(6,7)3-4-1-8-2-4/h4H,1-3H2,(H,5,6,7).
What are the key properties of oxetan-3-ylmethanesulfonic acid?
oxetan-3-ylmethanesulfonic acid has a molecular weight of 152.17 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-ylmethanesulfonic acid is sourced from PubChem (CID 86719977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).