methyl 2-butylsulfonylacetate

C7H14O4S — CID 43615623

IUPACmethyl 2-butylsulfonylacetate
SMILESCCCCS(=O)(=O)CC(=O)OC
InChIInChI=1S/C7H14O4S/c1-3-4-5-12(9,10)6-7(8)11-2/h3-6H2,1-2H3
InChIKeyHBYMLVNSLUPJBK-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.37
Rot. Bonds5

About methyl 2-butylsulfonylacetate

methyl 2-butylsulfonylacetate (PubChem CID 43615623) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 2-butylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-butylsulfonylacetate
PubChem CID43615623
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namemethyl 2-butylsulfonylacetate
SMILESCCCCS(=O)(=O)CC(=O)OC
InChIInChI=1S/C7H14O4S/c1-3-4-5-12(9,10)6-7(8)11-2/h3-6H2,1-2H3
InChIKeyHBYMLVNSLUPJBK-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butylsulfonylacetate?
The IUPAC name of methyl 2-butylsulfonylacetate (CID 43615623) is methyl 2-butylsulfonylacetate.
What is the SMILES notation for methyl 2-butylsulfonylacetate?
The canonical SMILES for methyl 2-butylsulfonylacetate is CCCCS(=O)(=O)CC(=O)OC.
What is the InChIKey of methyl 2-butylsulfonylacetate?
The InChIKey is HBYMLVNSLUPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-4-5-12(9,10)6-7(8)11-2/h3-6H2,1-2H3.
What are the key properties of methyl 2-butylsulfonylacetate?
methyl 2-butylsulfonylacetate has a molecular weight of 194.25 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butylsulfonylacetate is sourced from PubChem (CID 43615623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).