methyl oxiran-2-ylmethanesulfonate

C4H8O4S — CID 15853286

IUPACmethyl oxiran-2-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1CO1
InChIInChI=1S/C4H8O4S/c1-7-9(5,6)3-4-2-8-4/h4H,2-3H2,1H3
InChIKeyPJIGFUQYPPBSJV-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.64
Rot. Bonds3

About methyl oxiran-2-ylmethanesulfonate

methyl oxiran-2-ylmethanesulfonate (PubChem CID 15853286) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is methyl oxiran-2-ylmethanesulfonate.

Molecular Properties

Compound Namemethyl oxiran-2-ylmethanesulfonate
PubChem CID15853286
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Namemethyl oxiran-2-ylmethanesulfonate
SMILESCOS(=O)(=O)CC1CO1
InChIInChI=1S/C4H8O4S/c1-7-9(5,6)3-4-2-8-4/h4H,2-3H2,1H3
InChIKeyPJIGFUQYPPBSJV-UHFFFAOYSA-N
XLogP-0.64
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl oxiran-2-ylmethanesulfonate?
The IUPAC name of methyl oxiran-2-ylmethanesulfonate (CID 15853286) is methyl oxiran-2-ylmethanesulfonate.
What is the SMILES notation for methyl oxiran-2-ylmethanesulfonate?
The canonical SMILES for methyl oxiran-2-ylmethanesulfonate is COS(=O)(=O)CC1CO1.
What is the InChIKey of methyl oxiran-2-ylmethanesulfonate?
The InChIKey is PJIGFUQYPPBSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-7-9(5,6)3-4-2-8-4/h4H,2-3H2,1H3.
What are the key properties of methyl oxiran-2-ylmethanesulfonate?
methyl oxiran-2-ylmethanesulfonate has a molecular weight of 152.17 g/mol, XLogP of -0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl oxiran-2-ylmethanesulfonate is sourced from PubChem (CID 15853286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).