methyl 2-methylsulfonyloxybutanoate

C6H12O5S — CID 14292731

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

About methyl 2-methylsulfonyloxybutanoate

methyl 2-methylsulfonyloxybutanoate (PubChem CID 14292731) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is methyl 2-methylsulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfonyloxybutanoate
PubChem CID14292731
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Namemethyl 2-methylsulfonyloxybutanoate
SMILESCCC(OS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C6H12O5S/c1-4-5(6(7)10-2)11-12(3,8)9/h5H,4H2,1-3H3
InChIKeyZHLSSJLNUWEPFD-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 methyl 2-methylsulfonyloxybutanoate?
The IUPAC name of methyl 2-methylsulfonyloxybutanoate (CID 14292731) is methyl 2-methylsulfonyloxybutanoate.
What is the SMILES notation for methyl 2-methylsulfonyloxybutanoate?
The canonical SMILES for methyl 2-methylsulfonyloxybutanoate is CCC(OS(C)(=O)=O)C(=O)OC.
What is the InChIKey of methyl 2-methylsulfonyloxybutanoate?
The InChIKey is ZHLSSJLNUWEPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-4-5(6(7)10-2)11-12(3,8)9/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methylsulfonyloxybutanoate?
methyl 2-methylsulfonyloxybutanoate 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 methyl 2-methylsulfonyloxybutanoate is sourced from PubChem (CID 14292731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).