ethanesulfonic acid;3-methyloxet-2-one

C6H10O5S — CID 87733563

IUPACethanesulfonic acid;3-methyloxet-2-one
SMILESCC1=COC1=O.CCS(=O)(=O)O
InChIInChI=1S/C4H4O2.C2H6O3S/c1-3-2-6-4(3)5;1-2-6(3,4)5/h2H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyBUKRAOAKUJLXKU-UHFFFAOYSA-N
MW194.21 g/mol
LogP0.34
Rot. Bonds1

About ethanesulfonic acid;3-methyloxet-2-one

ethanesulfonic acid;3-methyloxet-2-one (PubChem CID 87733563) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is ethanesulfonic acid;3-methyloxet-2-one.

Molecular Properties

Compound Nameethanesulfonic acid;3-methyloxet-2-one
PubChem CID87733563
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Nameethanesulfonic acid;3-methyloxet-2-one
SMILESCC1=COC1=O.CCS(=O)(=O)O
InChIInChI=1S/C4H4O2.C2H6O3S/c1-3-2-6-4(3)5;1-2-6(3,4)5/h2H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyBUKRAOAKUJLXKU-UHFFFAOYSA-N
XLogP0.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.34
H-Bond Donors ≤ 51
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 ethanesulfonic acid;3-methyloxet-2-one?
The IUPAC name of ethanesulfonic acid;3-methyloxet-2-one (CID 87733563) is ethanesulfonic acid;3-methyloxet-2-one.
What is the SMILES notation for ethanesulfonic acid;3-methyloxet-2-one?
The canonical SMILES for ethanesulfonic acid;3-methyloxet-2-one is CC1=COC1=O.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;3-methyloxet-2-one?
The InChIKey is BUKRAOAKUJLXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2.C2H6O3S/c1-3-2-6-4(3)5;1-2-6(3,4)5/h2H,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;3-methyloxet-2-one?
ethanesulfonic acid;3-methyloxet-2-one has a molecular weight of 194.21 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;3-methyloxet-2-one is sourced from PubChem (CID 87733563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).