oxetan-3-ylmethyl methanesulfonate

C5H10O4S — CID 86680078

IUPACoxetan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1COC1
InChIInChI=1S/C5H10O4S/c1-10(6,7)9-4-5-2-8-3-5/h5H,2-4H2,1H3
InChIKeyNJDNNGVASRCMGO-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.39
Rot. Bonds3

About oxetan-3-ylmethyl methanesulfonate

oxetan-3-ylmethyl methanesulfonate (PubChem CID 86680078) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is oxetan-3-ylmethyl methanesulfonate.

Molecular Properties

Compound Nameoxetan-3-ylmethyl methanesulfonate
PubChem CID86680078
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Nameoxetan-3-ylmethyl methanesulfonate
SMILESCS(=O)(=O)OCC1COC1
InChIInChI=1S/C5H10O4S/c1-10(6,7)9-4-5-2-8-3-5/h5H,2-4H2,1H3
InChIKeyNJDNNGVASRCMGO-UHFFFAOYSA-N
XLogP-0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethyl methanesulfonate?
The IUPAC name of oxetan-3-ylmethyl methanesulfonate (CID 86680078) is oxetan-3-ylmethyl methanesulfonate.
What is the SMILES notation for oxetan-3-ylmethyl methanesulfonate?
The canonical SMILES for oxetan-3-ylmethyl methanesulfonate is CS(=O)(=O)OCC1COC1.
What is the InChIKey of oxetan-3-ylmethyl methanesulfonate?
The InChIKey is NJDNNGVASRCMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-10(6,7)9-4-5-2-8-3-5/h5H,2-4H2,1H3.
What are the key properties of oxetan-3-ylmethyl methanesulfonate?
oxetan-3-ylmethyl methanesulfonate has a molecular weight of 166.20 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-ylmethyl methanesulfonate is sourced from PubChem (CID 86680078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).