ethyl 2-(2-cyanocyclohexyl)sulfonylacetate

C11H17NO4S — CID 64689987

IUPACethyl 2-(2-cyanocyclohexyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1CCCCC1C#N
InChIInChI=1S/C11H17NO4S/c1-2-16-11(13)8-17(14,15)10-6-4-3-5-9(10)7-12/h9-10H,2-6,8H2,1H3
InChIKeyMPOFRWRFFZHLET-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.05
Rot. Bonds4

About ethyl 2-(2-cyanocyclohexyl)sulfonylacetate

ethyl 2-(2-cyanocyclohexyl)sulfonylacetate (PubChem CID 64689987) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is ethyl 2-(2-cyanocyclohexyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyanocyclohexyl)sulfonylacetate
PubChem CID64689987
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Nameethyl 2-(2-cyanocyclohexyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)C1CCCCC1C#N
InChIInChI=1S/C11H17NO4S/c1-2-16-11(13)8-17(14,15)10-6-4-3-5-9(10)7-12/h9-10H,2-6,8H2,1H3
InChIKeyMPOFRWRFFZHLET-UHFFFAOYSA-N
XLogP1.05
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanocyclohexyl)sulfonylacetate?
The IUPAC name of ethyl 2-(2-cyanocyclohexyl)sulfonylacetate (CID 64689987) is ethyl 2-(2-cyanocyclohexyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(2-cyanocyclohexyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(2-cyanocyclohexyl)sulfonylacetate is CCOC(=O)CS(=O)(=O)C1CCCCC1C#N.
What is the InChIKey of ethyl 2-(2-cyanocyclohexyl)sulfonylacetate?
The InChIKey is MPOFRWRFFZHLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-2-16-11(13)8-17(14,15)10-6-4-3-5-9(10)7-12/h9-10H,2-6,8H2,1H3.
What are the key properties of ethyl 2-(2-cyanocyclohexyl)sulfonylacetate?
ethyl 2-(2-cyanocyclohexyl)sulfonylacetate has a molecular weight of 259.33 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanocyclohexyl)sulfonylacetate is sourced from PubChem (CID 64689987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).