methyl 2-propylsulfonylacetate

C6H12O4S — CID 14931216

IUPACmethyl 2-propylsulfonylacetate
SMILESCCCS(=O)(=O)CC(=O)OC
InChIInChI=1S/C6H12O4S/c1-3-4-11(8,9)5-6(7)10-2/h3-5H2,1-2H3
InChIKeyWGYJBXUOSYVHHU-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.02
Rot. Bonds4

About methyl 2-propylsulfonylacetate

methyl 2-propylsulfonylacetate (PubChem CID 14931216) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl 2-propylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-propylsulfonylacetate
PubChem CID14931216
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl 2-propylsulfonylacetate
SMILESCCCS(=O)(=O)CC(=O)OC
InChIInChI=1S/C6H12O4S/c1-3-4-11(8,9)5-6(7)10-2/h3-5H2,1-2H3
InChIKeyWGYJBXUOSYVHHU-UHFFFAOYSA-N
XLogP-0.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propylsulfonylacetate?
The IUPAC name of methyl 2-propylsulfonylacetate (CID 14931216) is methyl 2-propylsulfonylacetate.
What is the SMILES notation for methyl 2-propylsulfonylacetate?
The canonical SMILES for methyl 2-propylsulfonylacetate is CCCS(=O)(=O)CC(=O)OC.
What is the InChIKey of methyl 2-propylsulfonylacetate?
The InChIKey is WGYJBXUOSYVHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-4-11(8,9)5-6(7)10-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-propylsulfonylacetate?
methyl 2-propylsulfonylacetate has a molecular weight of 180.22 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propylsulfonylacetate is sourced from PubChem (CID 14931216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).