methyl ethanesulfonate

C3H8O3S — CID 15952

IUPACmethyl ethanesulfonate
SMILESCCS(=O)(=O)OC
InChIInChI=1S/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3
InChIKeyYLJRCXSSKLWCDE-UHFFFAOYSA-N
MW124.16 g/mol
LogP-0.02
Rot. Bonds2

About methyl ethanesulfonate

methyl ethanesulfonate (PubChem CID 15952) has the molecular formula C3H8O3S and a molecular weight of 124.16 g/mol. Its IUPAC name is methyl ethanesulfonate.

Molecular Properties

Compound Namemethyl ethanesulfonate
PubChem CID15952
Molecular FormulaC3H8O3S
Molecular Weight124.16 g/mol
Exact Mass124.02
IUPAC Namemethyl ethanesulfonate
SMILESCCS(=O)(=O)OC
InChIInChI=1S/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3
InChIKeyYLJRCXSSKLWCDE-UHFFFAOYSA-N
XLogP-0.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl ethanesulfonate?
The IUPAC name of methyl ethanesulfonate (CID 15952) is methyl ethanesulfonate.
What is the SMILES notation for methyl ethanesulfonate?
The canonical SMILES for methyl ethanesulfonate is CCS(=O)(=O)OC.
What is the InChIKey of methyl ethanesulfonate?
The InChIKey is YLJRCXSSKLWCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3.
What are the key properties of methyl ethanesulfonate?
methyl ethanesulfonate has a molecular weight of 124.16 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl ethanesulfonate is sourced from PubChem (CID 15952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).