propyl 2-propan-2-ylsulfonylacetate

C8H16O4S — CID 21245342

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

About propyl 2-propan-2-ylsulfonylacetate

propyl 2-propan-2-ylsulfonylacetate (PubChem CID 21245342) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is propyl 2-propan-2-ylsulfonylacetate.

Molecular Properties

Compound Namepropyl 2-propan-2-ylsulfonylacetate
PubChem CID21245342
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Namepropyl 2-propan-2-ylsulfonylacetate
SMILESCCCOC(=O)CS(=O)(=O)C(C)C
InChIInChI=1S/C8H16O4S/c1-4-5-12-8(9)6-13(10,11)7(2)3/h7H,4-6H2,1-3H3
InChIKeyVSXIYNHCQHKCLG-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 propyl 2-propan-2-ylsulfonylacetate?
The IUPAC name of propyl 2-propan-2-ylsulfonylacetate (CID 21245342) is propyl 2-propan-2-ylsulfonylacetate.
What is the SMILES notation for propyl 2-propan-2-ylsulfonylacetate?
The canonical SMILES for propyl 2-propan-2-ylsulfonylacetate is CCCOC(=O)CS(=O)(=O)C(C)C.
What is the InChIKey of propyl 2-propan-2-ylsulfonylacetate?
The InChIKey is VSXIYNHCQHKCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-4-5-12-8(9)6-13(10,11)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of propyl 2-propan-2-ylsulfonylacetate?
propyl 2-propan-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 propyl 2-propan-2-ylsulfonylacetate is sourced from PubChem (CID 21245342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).