ethyl 2-methylsulfonyloxypropanoate

C6H12O5S — CID 3509469

IUPACethyl 2-methylsulfonyloxypropanoate
SMILESCCOC(=O)C(C)OS(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-4-10-6(7)5(2)11-12(3,8)9/h5H,4H2,1-3H3
InChIKeyLONGCUIECIAYIP-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.09
Rot. Bonds4

About ethyl 2-methylsulfonyloxypropanoate

ethyl 2-methylsulfonyloxypropanoate (PubChem CID 3509469) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is ethyl 2-methylsulfonyloxypropanoate.

Molecular Properties

Compound Nameethyl 2-methylsulfonyloxypropanoate
PubChem CID3509469
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Nameethyl 2-methylsulfonyloxypropanoate
SMILESCCOC(=O)C(C)OS(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-4-10-6(7)5(2)11-12(3,8)9/h5H,4H2,1-3H3
InChIKeyLONGCUIECIAYIP-UHFFFAOYSA-N
XLogP-0.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-methylsulfonyloxypropanoate?
The IUPAC name of ethyl 2-methylsulfonyloxypropanoate (CID 3509469) is ethyl 2-methylsulfonyloxypropanoate.
What is the SMILES notation for ethyl 2-methylsulfonyloxypropanoate?
The canonical SMILES for ethyl 2-methylsulfonyloxypropanoate is CCOC(=O)C(C)OS(C)(=O)=O.
What is the InChIKey of ethyl 2-methylsulfonyloxypropanoate?
The InChIKey is LONGCUIECIAYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-4-10-6(7)5(2)11-12(3,8)9/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-methylsulfonyloxypropanoate?
ethyl 2-methylsulfonyloxypropanoate has a molecular weight of 196.22 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfonyloxypropanoate is sourced from PubChem (CID 3509469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).