tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate

C15H25NO4S — CID 116688138

IUPACtert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate
SMILESCCC1CCC(C#N)C(S(=O)(=O)CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4S/c1-5-11-6-7-12(9-16)13(8-11)21(18,19)10-14(17)20-15(2,3)4/h11-13H,5-8,10H2,1-4H3
InChIKeyFTRXSKITTXLXKT-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate

tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate (PubChem CID 116688138) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate
PubChem CID116688138
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Nametert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate
SMILESCCC1CCC(C#N)C(S(=O)(=O)CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4S/c1-5-11-6-7-12(9-16)13(8-11)21(18,19)10-14(17)20-15(2,3)4/h11-13H,5-8,10H2,1-4H3
InChIKeyFTRXSKITTXLXKT-UHFFFAOYSA-N
XLogP2.46
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate (CID 116688138) is tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate is CCC1CCC(C#N)C(S(=O)(=O)CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate?
The InChIKey is FTRXSKITTXLXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-5-11-6-7-12(9-16)13(8-11)21(18,19)10-14(17)20-15(2,3)4/h11-13H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate?
tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate has a molecular weight of 315.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyano-5-ethylcyclohexyl)sulfonylacetate is sourced from PubChem (CID 116688138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).