(3-methyl-2H-oxet-2-yl) methanesulfonate

C5H8O4S — CID 140693311

IUPAC(3-methyl-2H-oxet-2-yl) methanesulfonate
SMILESCC1=COC1OS(C)(=O)=O
InChIInChI=1S/C5H8O4S/c1-4-3-8-5(4)9-10(2,6)7/h3,5H,1-2H3
InChIKeyBEDFUYNNECCTTM-UHFFFAOYSA-N
MW164.18 g/mol
LogP0.22
Rot. Bonds2

About (3-methyl-2H-oxet-2-yl) methanesulfonate

(3-methyl-2H-oxet-2-yl) methanesulfonate (PubChem CID 140693311) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is (3-methyl-2H-oxet-2-yl) methanesulfonate.

Molecular Properties

Compound Name(3-methyl-2H-oxet-2-yl) methanesulfonate
PubChem CID140693311
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name(3-methyl-2H-oxet-2-yl) methanesulfonate
SMILESCC1=COC1OS(C)(=O)=O
InChIInChI=1S/C5H8O4S/c1-4-3-8-5(4)9-10(2,6)7/h3,5H,1-2H3
InChIKeyBEDFUYNNECCTTM-UHFFFAOYSA-N
XLogP0.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.22
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 (3-methyl-2H-oxet-2-yl) methanesulfonate?
The IUPAC name of (3-methyl-2H-oxet-2-yl) methanesulfonate (CID 140693311) is (3-methyl-2H-oxet-2-yl) methanesulfonate.
What is the SMILES notation for (3-methyl-2H-oxet-2-yl) methanesulfonate?
The canonical SMILES for (3-methyl-2H-oxet-2-yl) methanesulfonate is CC1=COC1OS(C)(=O)=O.
What is the InChIKey of (3-methyl-2H-oxet-2-yl) methanesulfonate?
The InChIKey is BEDFUYNNECCTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-4-3-8-5(4)9-10(2,6)7/h3,5H,1-2H3.
What are the key properties of (3-methyl-2H-oxet-2-yl) methanesulfonate?
(3-methyl-2H-oxet-2-yl) methanesulfonate has a molecular weight of 164.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-oxet-2-yl) methanesulfonate is sourced from PubChem (CID 140693311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).