ethyl 2-butan-2-ylsulfonylacetate

C8H16O4S — CID 43444432

IUPACethyl 2-butan-2-ylsulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C(C)CC
InChIInChI=1S/C8H16O4S/c1-4-7(3)13(10,11)6-8(9)12-5-2/h7H,4-6H2,1-3H3
InChIKeyNUGWPXVQHVOKGT-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.76
Rot. Bonds5

About ethyl 2-butan-2-ylsulfonylacetate

ethyl 2-butan-2-ylsulfonylacetate (PubChem CID 43444432) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is ethyl 2-butan-2-ylsulfonylacetate.

Molecular Properties

Compound Nameethyl 2-butan-2-ylsulfonylacetate
PubChem CID43444432
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Nameethyl 2-butan-2-ylsulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C(C)CC
InChIInChI=1S/C8H16O4S/c1-4-7(3)13(10,11)6-8(9)12-5-2/h7H,4-6H2,1-3H3
InChIKeyNUGWPXVQHVOKGT-UHFFFAOYSA-N
XLogP0.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-ylsulfonylacetate?
The IUPAC name of ethyl 2-butan-2-ylsulfonylacetate (CID 43444432) is ethyl 2-butan-2-ylsulfonylacetate.
What is the SMILES notation for ethyl 2-butan-2-ylsulfonylacetate?
The canonical SMILES for ethyl 2-butan-2-ylsulfonylacetate is CCOC(=O)CS(=O)(=O)C(C)CC.
What is the InChIKey of ethyl 2-butan-2-ylsulfonylacetate?
The InChIKey is NUGWPXVQHVOKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-7(3)13(10,11)6-8(9)12-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-butan-2-ylsulfonylacetate?
ethyl 2-butan-2-ylsulfonylacetate has a molecular weight of 208.28 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-ylsulfonylacetate is sourced from PubChem (CID 43444432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).