methyl 2-tert-butylsulfonylacetate

C7H14O4S — CID 43444477

IUPACmethyl 2-tert-butylsulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H14O4S/c1-7(2,3)12(9,10)5-6(8)11-4/h5H2,1-4H3
InChIKeyWCUZWGQTUBKTIO-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.37
Rot. Bonds2

About methyl 2-tert-butylsulfonylacetate

methyl 2-tert-butylsulfonylacetate (PubChem CID 43444477) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 2-tert-butylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-tert-butylsulfonylacetate
PubChem CID43444477
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namemethyl 2-tert-butylsulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C7H14O4S/c1-7(2,3)12(9,10)5-6(8)11-4/h5H2,1-4H3
InChIKeyWCUZWGQTUBKTIO-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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-tert-butylsulfonylacetate?
The IUPAC name of methyl 2-tert-butylsulfonylacetate (CID 43444477) is methyl 2-tert-butylsulfonylacetate.
What is the SMILES notation for methyl 2-tert-butylsulfonylacetate?
The canonical SMILES for methyl 2-tert-butylsulfonylacetate is COC(=O)CS(=O)(=O)C(C)(C)C.
What is the InChIKey of methyl 2-tert-butylsulfonylacetate?
The InChIKey is WCUZWGQTUBKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-7(2,3)12(9,10)5-6(8)11-4/h5H2,1-4H3.
What are the key properties of methyl 2-tert-butylsulfonylacetate?
methyl 2-tert-butylsulfonylacetate has a molecular weight of 194.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butylsulfonylacetate is sourced from PubChem (CID 43444477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).